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Chemical Structure| 3430-10-2 Chemical Structure| 3430-10-2

Structure of 3-Amino-2-methylpyridine
CAS No.: 3430-10-2

Chemical Structure| 3430-10-2

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Product Details of [ 3430-10-2 ]

CAS No. :3430-10-2
Formula : C6H8N2
M.W : 108.14
SMILES Code : NC1=CC=CN=C1C
MDL No. :MFCD03788195
InChI Key :ZSFPJJJRNUZCEV-UHFFFAOYSA-N
Pubchem ID :572616

Safety of [ 3430-10-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 3430-10-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 6
Fraction Csp3 0.17
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 33.61
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

38.91 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.14
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.57
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.98
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.13
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.14
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.79

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.42
Solubility 4.07 mg/ml ; 0.0376 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-0.96
Solubility 11.9 mg/ml ; 0.11 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.99
Solubility 1.11 mg/ml ; 0.0103 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.55 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.05

Application In Synthesis of [ 3430-10-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 3430-10-2 ]

[ 3430-10-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 22280-60-0 ]
  • [ 3430-10-2 ]
  • 2
  • [ 3430-10-2 ]
  • [ 41042-12-0 ]
  • 6H-indolo[2,3-b][1,5]naphthyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% In water; at 150℃; for 12h;Sealed tube; Microwave irradiation; General procedure: The aza-ellipticine analogs were produced using the following general reactionmethod. To a clean microwave safe reaction vial equipped with a stir bar was added theappropriate isatin analog (1.0 equiv., 0.2M in H20) and amino-picoline (3.0 equiv.). A concentrated acid like trifluoromethanesulfonic acid, or concentrated hydrochloric acid (0.2 equiv.) was then added. The vial was sealed and heated in a microwave at 150 C for 12 hours. The solvent was then removed using a rotary evaporator and the residuepurified on a Teledyne ISCO chromatography system using a Cl 8 reverse phase support(H20 with 0.1% Formic acid/MeCN gradient) to afford the desired aza-ellipticine analog. A summary of the compounds synthesized can be found in Table 2.The compound was synthesized as shown in Preparative Example B above. Purificationdone using a Teledyne ISCO Combiflash on a silica support using Dichloromethane:Acetonitrile (9:1). HPLC run on Agilent 1100 using water w/ 0.1% Formic acid:Acetonitrile 95:5 to 100% MeCN over a ten minute gradient on phenomenex 75x4.6mm C18 column. Rt: 4.8 minutes.1H-NMR (400 MHz, CD3OD) d 9.01 (s, 1H),8.87 (dd, IH), 8.45 (d, 1H), 8.30 (d, 1H), 7.77 (dd, 1H), 7.58 (m, 2H), 7.35 (dd, 1H). MSChemical Formula: C14H9N3, calculated mass, 219.08, observed 220.1 (M+1).
  • 3
  • [ 3430-10-2 ]
  • [ 180995-12-4 ]
  • 2-chloro-4-[(2-methyl-3-pyridyl)amino]pyridine-3-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; caesium carbonate; bis[2-(diphenylphosphino)phenyl] ether; In 1,4-dioxane; at 50 - 150℃; for 0.583333h;Microwave irradiation; Sealed tube; Inert atmosphere; To a 10-20 mL microwave vial were added sequentially <strong>[180995-12-4]2,4-dichloropyridine-3-carbonitrile</strong> (429 mg, 1.62 mmol), 2-methylpyridin-3-amine (175 mg, 1.62 mmol), palladium(II) acetate (7.3 mg, 0.032 mmol), bis(2-diphenylphosphinophenyl)ether (26 mg, 0.049 mmol), and CS2CO3(740 mg, 2.27 mmol). The vial was sealed and was evacuated and refilled with argon three times and dioxane (3.2 mL) was added. The vial was evacuated and refilled with argon once. The suspension was heated for 5 minutes in a 50 C oil bath under argon and then the sealed vial was heated for 30 minutes in a 150 C oil bath. The suspension was removed from the heating bath and stored at room temperature overnight. The crude reaction mixture was used directly in the next step
With palladium diacetate; caesium carbonate; bis[2-(diphenylphosphino)phenyl] ether; In 1,4-dioxane;Sealed tube; Inert atmosphere; Heating; To a 10-20 mL microwave vial were added sequentially 2, 4-dichloropyridine-3-carbonitrile (429 mg, 1.62 mmol) , 2-methylpyridin-3-amine (175 mg, 1.62 mmol) , palladium (II) acetate (7.3 mg, 0.032 mmol) , bis (2-diphenylphosphinophenyl) ether (26 mg, 0.049 mmol) , and Cs2CO3(740 mg, 2.27 mmol) . The vial was sealed and was evacuated and refilled with argon three times and dioxane (3.2 mL) was added. The vial was evacuated and refilled with argon once. The suspension was heated for 5 minutes in a 50 oil bath under argon and then the sealed vial was heated for 30 minutes in a 150 oil bath. The suspension was removed from the heating bath and stored at room temperature overnight. The crude reaction mixture was used directly in the next step.
 

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