6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide

C25H29N5O — CID 155541167

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(-c3ccccc3)cc2C(N)=O)c1
InChIInChI=1S/C25H29N5O/c1-16-8-7-11-18(14-16)28-25-20(23(27)31)15-19(17-9-3-2-4-10-17)24(30-25)29-22-13-6-5-12-21(22)26/h2-4,7-11,14-15,21-22H,5-6,12-13,26H2,1H3,(H2,27,31)(H2,28,29,30)/t21-,22+/m0/s1
InChIKeyKEKSOXFRLZRFAF-FCHUYYIVSA-N
MW415.54 g/mol
LogP4.58
Rot. Bonds6

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide

6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide (PubChem CID 155541167) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide
PubChem CID155541167
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(-c3ccccc3)cc2C(N)=O)c1
InChIInChI=1S/C25H29N5O/c1-16-8-7-11-18(14-16)28-25-20(23(27)31)15-19(17-9-3-2-4-10-17)24(30-25)29-22-13-6-5-12-21(22)26/h2-4,7-11,14-15,21-22H,5-6,12-13,26H2,1H3,(H2,27,31)(H2,28,29,30)/t21-,22+/m0/s1
InChIKeyKEKSOXFRLZRFAF-FCHUYYIVSA-N
XLogP4.58
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Prt-060318
CID 11493841
Macrocyclic Quinoxaline-Pyrrolodihydropiperidinone
CID 73056835
7-(((1R,2S)-2-Aminocyclohexyl)amino)-4-oxo-5-(m-tolylamino)-3,4-dihydropyrido[3,4-d]pyridazine-8-carbonitrile
CID 138393287
13-[2-(3-Aminophenyl)ethyl]-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470754
6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 69284028
PKC-iota inhibitor 1
CID 138377600
n-Isopropyl-1-[3-(3-acetylphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 9932192
1-(4''-Acetyl-biphenyl-3-yl)-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid isopropylamide
CID 10113183
N,N-dimethyl-2-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10645210
6-((1R,2S)-2-Aminocyclohexylamino)-7-chloro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53250672
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 53250673
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide (CID 155541167) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(-c3ccccc3)cc2C(N)=O)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide?
The InChIKey is KEKSOXFRLZRFAF-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H29N5O/c1-16-8-7-11-18(14-16)28-25-20(23(27)31)15-19(17-9-3-2-4-10-17)24(30-25)29-22-13-6-5-12-21(22)26/h2-4,7-11,14-15,21-22H,5-6,12-13,26H2,1H3,(H2,27,31)(H2,28,29,30)/t21-,22+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide is sourced from PubChem (CID 155541167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).