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

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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).