4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile

C27H33N9O — CID 178082315

IUPAC4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile
SMILESCC(=O)N1CCC(n2cc(-c3cnc(Nc4ccc(C#N)c(NC5CCC(N)CC5)c4)nc3)cn2)CC1
InChIInChI=1S/C27H33N9O/c1-18(37)35-10-8-25(9-11-35)36-17-21(16-32-36)20-14-30-27(31-15-20)34-24-5-2-19(13-28)26(12-24)33-23-6-3-22(29)4-7-23/h2,5,12,14-17,22-23,25,33H,3-4,6-11,29H2,1H3,(H,30,31,34)
InChIKeyVSBNAIOHPDQHLU-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.82
Rot. Bonds6

About 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile

4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile (PubChem CID 178082315) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile
PubChem CID178082315
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile
SMILESCC(=O)N1CCC(n2cc(-c3cnc(Nc4ccc(C#N)c(NC5CCC(N)CC5)c4)nc3)cn2)CC1
InChIInChI=1S/C27H33N9O/c1-18(37)35-10-8-25(9-11-35)36-17-21(16-32-36)20-14-30-27(31-15-20)34-24-5-2-19(13-28)26(12-24)33-23-6-3-22(29)4-7-23/h2,5,12,14-17,22-23,25,33H,3-4,6-11,29H2,1H3,(H,30,31,34)
InChIKeyVSBNAIOHPDQHLU-UHFFFAOYSA-N
XLogP3.82
TPSA137.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[2-cyano-5-[[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]anilino]pyrrolidine-1-carboxylate
CID 178082297
4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile
CID 178082234
2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
CID 178082294
1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 178082262
6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847295
tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 121249341
1-[4-[4-[4-(2-hydroxyethyl)phenyl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166637826
tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524533
N-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]acetamide
CID 72943282
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
2-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458409
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile?
The IUPAC name of 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile (CID 178082315) is 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile.
What is the SMILES notation for 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile?
The canonical SMILES for 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile is CC(=O)N1CCC(n2cc(-c3cnc(Nc4ccc(C#N)c(NC5CCC(N)CC5)c4)nc3)cn2)CC1.
What is the InChIKey of 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile?
The InChIKey is VSBNAIOHPDQHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-18(37)35-10-8-25(9-11-35)36-17-21(16-32-36)20-14-30-27(31-15-20)34-24-5-2-19(13-28)26(12-24)33-23-6-3-22(29)4-7-23/h2,5,12,14-17,22-23,25,33H,3-4,6-11,29H2,1H3,(H,30,31,34).
What are the key properties of 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile?
4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile has a molecular weight of 499.62 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile is sourced from PubChem (CID 178082315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).