6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine

C38H51ClN10O2 — CID 158170867

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine
SMILESCc1cccc(Nc2cc(Cl)ncc2C(N)=O)c1.Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1.N[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C19H25N5O.C13H12ClN3O.C6H14N2/c1-12-5-4-6-13(9-12)23-17-10-18(22-11-14(17)19(21)25)24-16-8-3-2-7-15(16)20;1-8-3-2-4-9(5-8)17-11-6-12(14)16-7-10(11)13(15)18;7-5-3-1-2-4-6(5)8/h4-6,9-11,15-16H,2-3,7-8,20H2,1H3,(H2,21,25)(H2,22,23,24);2-7H,1H3,(H2,15,18)(H,16,17);5-6H,1-4,7-8H2/t15-,16+;;5-,6+/m0../s1
InChIKeyFXKXLKGSGAQOKU-BHEDWEPDSA-N
MW715.35 g/mol
LogP6.02
Rot. Bonds8

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine (PubChem CID 158170867) has the molecular formula C38H51ClN10O2 and a molecular weight of 715.35 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine
PubChem CID158170867
Molecular FormulaC38H51ClN10O2
Molecular Weight715.35 g/mol
Exact Mass714.39
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine
SMILESCc1cccc(Nc2cc(Cl)ncc2C(N)=O)c1.Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1.N[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C19H25N5O.C13H12ClN3O.C6H14N2/c1-12-5-4-6-13(9-12)23-17-10-18(22-11-14(17)19(21)25)24-16-8-3-2-7-15(16)20;1-8-3-2-4-9(5-8)17-11-6-12(14)16-7-10(11)13(15)18;7-5-3-1-2-4-6(5)8/h4-6,9-11,15-16H,2-3,7-8,20H2,1H3,(H2,21,25)(H2,22,23,24);2-7H,1H3,(H2,15,18)(H,16,17);5-6H,1-4,7-8H2/t15-,16+;;5-,6+/m0../s1
InChIKeyFXKXLKGSGAQOKU-BHEDWEPDSA-N
XLogP6.02
TPSA226.11 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.35
LogP ≤ 56.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine (CID 158170867) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine is Cc1cccc(Nc2cc(Cl)ncc2C(N)=O)c1.Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1.N[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine?
The InChIKey is FXKXLKGSGAQOKU-BHEDWEPDSA-N. The full InChI is InChI=1S/C19H25N5O.C13H12ClN3O.C6H14N2/c1-12-5-4-6-13(9-12)23-17-10-18(22-11-14(17)19(21)25)24-16-8-3-2-7-15(16)20;1-8-3-2-4-9(5-8)17-11-6-12(14)16-7-10(11)13(15)18;7-5-3-1-2-4-6(5)8/h4-6,9-11,15-16H,2-3,7-8,20H2,1H3,(H2,21,25)(H2,22,23,24);2-7H,1H3,(H2,15,18)(H,16,17);5-6H,1-4,7-8H2/t15-,16+;;5-,6+/m0../s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine has a molecular weight of 715.35 g/mol, XLogP of 6.02, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)pyridine-3-carboxamide;6-chloro-4-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine is sourced from PubChem (CID 158170867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).