6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride

C21H27ClN6O3 — CID 25013355

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride

6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride (PubChem CID 25013355) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride
• PubChem CID: 25013355
• Molecular Formula: C21H27ClN6O3
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.18
• IUPAC Name: 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride
• SMILES: COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)cc2C(N)=O)cc1OC.Cl
• InChI: InChI=1S/C21H26N6O3.ClH/c1-29-17-8-7-13(10-18(17)30-2)25-21-14(19(24)28)9-12(11-22)20(27-21)26-16-6-4-3-5-15(16)23;/h7-10,15-16H,3-6,23H2,1-2H3,(H2,24,28)(H2,25,26,27);1H/t15-,16+;/m0./s1
• InChIKey: FLSGMYDAAUPSBC-IDVLALEDSA-N
• XLogP: 2.92
• TPSA: 148.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride?

The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride (CID 25013355) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride.

What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride?

The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride is COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)cc2C(N)=O)cc1OC.Cl.

What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride?

The InChIKey is FLSGMYDAAUPSBC-IDVLALEDSA-N. The full InChI is InChI=1S/C21H26N6O3.ClH/c1-29-17-8-7-13(10-18(17)30-2)25-21-14(19(24)28)9-12(11-22)20(27-21)26-16-6-4-3-5-15(16)23;/h7-10,15-16H,3-6,23H2,1-2H3,(H2,24,28)(H2,25,26,27);1H/t15-,16+;/m0./s1.

What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride?

6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride has a molecular weight of 446.94 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 25013355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).