7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C29H32N6O — CID 123404847

IUPAC7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCCOC(C)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2C#N)CC1
InChIInChI=1S/C29H32N6O/c1-4-36-19(2)29(3)14-12-21(13-15-29)26-23(16-30)27(31)35-28(34-26)24(18-33-35)22-10-11-25(32-17-22)20-8-6-5-7-9-20/h5-11,17-19,21H,4,12-15,31H2,1-3H3
InChIKeyKSNTWILILUVWDK-UHFFFAOYSA-N
MW480.62 g/mol
LogP6.00
Rot. Bonds6

About 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 123404847) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID123404847
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCCOC(C)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2C#N)CC1
InChIInChI=1S/C29H32N6O/c1-4-36-19(2)29(3)14-12-21(13-15-29)26-23(16-30)27(31)35-28(34-26)24(18-33-35)22-10-11-25(32-17-22)20-8-6-5-7-9-20/h5-11,17-19,21H,4,12-15,31H2,1-3H3
InChIKeyKSNTWILILUVWDK-UHFFFAOYSA-N
XLogP6.00
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 123404847) is 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile is CCOC(C)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2C#N)CC1.
What is the InChIKey of 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is KSNTWILILUVWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-4-36-19(2)29(3)14-12-21(13-15-29)26-23(16-30)27(31)35-28(34-26)24(18-33-35)22-10-11-25(32-17-22)20-8-6-5-7-9-20/h5-11,17-19,21H,4,12-15,31H2,1-3H3.
What are the key properties of 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 480.62 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-[4-(1-ethoxyethyl)-4-methylcyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 123404847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).