6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide

C20H26N8O — CID 129192195

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide
SMILES[H]/N=C/C=N\Nc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)c1
InChIInChI=1S/C20H26N8O/c21-10-11-24-28-14-5-3-4-13(12-14)25-20-15(19(23)29)8-9-18(27-20)26-17-7-2-1-6-16(17)22/h3-5,8-12,16-17,21,28H,1-2,6-7,22H2,(H2,23,29)(H2,25,26,27)/b21-10+,24-11-/t16-,17+/m0/s1
InChIKeyGLRSSHKPCCGIEO-ZVOMIQITSA-N
MW394.48 g/mol
LogP2.65
Rot. Bonds8

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide

6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide (PubChem CID 129192195) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide
PubChem CID129192195
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide
SMILES[H]/N=C/C=N\Nc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)c1
InChIInChI=1S/C20H26N8O/c21-10-11-24-28-14-5-3-4-13(12-14)25-20-15(19(23)29)8-9-18(27-20)26-17-7-2-1-6-16(17)22/h3-5,8-12,16-17,21,28H,1-2,6-7,22H2,(H2,23,29)(H2,25,26,27)/b21-10+,24-11-/t16-,17+/m0/s1
InChIKeyGLRSSHKPCCGIEO-ZVOMIQITSA-N
XLogP2.65
TPSA154.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(((1R,2S)-2-Aminocyclohexyl)amino)-4-oxo-5-(m-tolylamino)-3,4-dihydropyrido[3,4-d]pyridazine-8-carbonitrile
CID 138393287
6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 69284028
6-{[(1r,2s)-2-Aminocyclohexyl]amino}-4-[(5,6-Dimethylpyridin-2-Yl)amino]pyridazine-3-Carboxamide
CID 71626896
2-anilino-N-phenylnicotinamide
CID 2219319
6-[(2-Aminocyclohexyl)amino]-2-(3-methylanilino)pyridine-3-carboxamide
CID 9949798
(S)-N-(2-aminophenyl)-6-(3-methylpiperazin-1-yl)nicotinamide
CID 16662685
N-(2-aminophenyl)-6-((2R,5S)-2,5-dimethylpiperazin-1-yl)nicotinamide
CID 16662686
(S)-N-(2-aminophenyl)-6-(3-isopropylpiperazin-1-yl)nicotinamide
CID 16662688
N-(2-aminophenyl)-6-((3S,5R)-3,5-dimethylpiperazin-1-yl)nicotinamide
CID 16662754
N-(2-aminophenyl)-6-(3,3-dimethylpiperazin-1-yl)nicotinamide
CID 16662811
6-((1R,2S)-2-aminocyclohexylamino)-2-(m-tolylamino)nicotinamide
CID 44565885
6-Anilino-4-(benzylamino)pyridine-3-carboxamide
CID 58450666

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide (CID 129192195) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide is [H]/N=C/C=N\Nc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide?
The InChIKey is GLRSSHKPCCGIEO-ZVOMIQITSA-N. The full InChI is InChI=1S/C20H26N8O/c21-10-11-24-28-14-5-3-4-13(12-14)25-20-15(19(23)29)8-9-18(27-20)26-17-7-2-1-6-16(17)22/h3-5,8-12,16-17,21,28H,1-2,6-7,22H2,(H2,23,29)(H2,25,26,27)/b21-10+,24-11-/t16-,17+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.65, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 129192195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).