1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile

C27H31N9 — CID 178082118

IUPAC1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2-c2ncc(-c3cnn(C4CCNCC4)c3)c(NC3CCC(N)CC3)n2)c1
InChIInChI=1S/C27H31N9/c28-14-18-1-6-25-19(13-18)9-12-35(25)27-31-16-24(26(34-27)33-22-4-2-21(29)3-5-22)20-15-32-36(17-20)23-7-10-30-11-8-23/h1,6,9,12-13,15-17,21-23,30H,2-5,7-8,10-11,29H2,(H,31,33,34)
InChIKeyQIKLBVMOGUMKPI-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile

1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile (PubChem CID 178082118) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile
PubChem CID178082118
Molecular FormulaC27H31N9
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2-c2ncc(-c3cnn(C4CCNCC4)c3)c(NC3CCC(N)CC3)n2)c1
InChIInChI=1S/C27H31N9/c28-14-18-1-6-25-19(13-18)9-12-35(25)27-31-16-24(26(34-27)33-22-4-2-21(29)3-5-22)20-15-32-36(17-20)23-7-10-30-11-8-23/h1,6,9,12-13,15-17,21-23,30H,2-5,7-8,10-11,29H2,(H,31,33,34)
InChIKeyQIKLBVMOGUMKPI-UHFFFAOYSA-N
XLogP3.76
TPSA122.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile?
The IUPAC name of 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile (CID 178082118) is 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile.
What is the SMILES notation for 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile?
The canonical SMILES for 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2-c2ncc(-c3cnn(C4CCNCC4)c3)c(NC3CCC(N)CC3)n2)c1.
What is the InChIKey of 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile?
The InChIKey is QIKLBVMOGUMKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9/c28-14-18-1-6-25-19(13-18)9-12-35(25)27-31-16-24(26(34-27)33-22-4-2-21(29)3-5-22)20-15-32-36(17-20)23-7-10-30-11-8-23/h1,6,9,12-13,15-17,21-23,30H,2-5,7-8,10-11,29H2,(H,31,33,34).
What are the key properties of 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile?
1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile has a molecular weight of 481.61 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminocyclohexyl)amino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]indole-5-carbonitrile is sourced from PubChem (CID 178082118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).