6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide

C20H27N7O — CID 129192712

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide
SMILES[H]/N=C/c1c(NC)cccc1Nc1nc(N[C@@H]2CCCC[C@@H]2N)ccc1C(N)=O
InChIInChI=1S/C20H27N7O/c1-24-15-7-4-8-16(13(15)11-21)26-20-12(19(23)28)9-10-18(27-20)25-17-6-3-2-5-14(17)22/h4,7-11,14,17,21,24H,2-3,5-6,22H2,1H3,(H2,23,28)(H2,25,26,27)/b21-11+/t14-,17+/m0/s1
InChIKeyUCVKLRSRKJOZIR-WLLOATOISA-N
MW381.48 g/mol
LogP2.65
Rot. Bonds7

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide

6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide (PubChem CID 129192712) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide
PubChem CID129192712
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide
SMILES[H]/N=C/c1c(NC)cccc1Nc1nc(N[C@@H]2CCCC[C@@H]2N)ccc1C(N)=O
InChIInChI=1S/C20H27N7O/c1-24-15-7-4-8-16(13(15)11-21)26-20-12(19(23)28)9-10-18(27-20)25-17-6-3-2-5-14(17)22/h4,7-11,14,17,21,24H,2-3,5-6,22H2,1H3,(H2,23,28)(H2,25,26,27)/b21-11+/t14-,17+/m0/s1
InChIKeyUCVKLRSRKJOZIR-WLLOATOISA-N
XLogP2.65
TPSA141.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide (CID 129192712) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide is [H]/N=C/c1c(NC)cccc1Nc1nc(N[C@@H]2CCCC[C@@H]2N)ccc1C(N)=O.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide?
The InChIKey is UCVKLRSRKJOZIR-WLLOATOISA-N. The full InChI is InChI=1S/C20H27N7O/c1-24-15-7-4-8-16(13(15)11-21)26-20-12(19(23)28)9-10-18(27-20)25-17-6-3-2-5-14(17)22/h4,7-11,14,17,21,24H,2-3,5-6,22H2,1H3,(H2,23,28)(H2,25,26,27)/b21-11+/t14-,17+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 129192712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).