1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile

C27H25N7O — CID 129139592

IUPAC1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C#N)cn3C)cc1)c(=O)n2C
InChIInChI=1S/C27H25N7O/c1-17(2)21-7-5-6-8-22(21)24-29-14-23-26(31-24)34(27(35)33(23)4)15-18-9-11-19(12-10-18)25-30-20(13-28)16-32(25)3/h5-12,14,16-17H,15H2,1-4H3
InChIKeyCRQFVWSVZBBGQH-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.24
Rot. Bonds5

About 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile

1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile (PubChem CID 129139592) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile
PubChem CID129139592
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C#N)cn3C)cc1)c(=O)n2C
InChIInChI=1S/C27H25N7O/c1-17(2)21-7-5-6-8-22(21)24-29-14-23-26(31-24)34(27(35)33(23)4)15-18-9-11-19(12-10-18)25-30-20(13-28)16-32(25)3/h5-12,14,16-17H,15H2,1-4H3
InChIKeyCRQFVWSVZBBGQH-UHFFFAOYSA-N
XLogP4.24
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile?
The IUPAC name of 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile (CID 129139592) is 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C#N)cn3C)cc1)c(=O)n2C.
What is the InChIKey of 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile?
The InChIKey is CRQFVWSVZBBGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-17(2)21-7-5-6-8-22(21)24-29-14-23-26(31-24)34(27(35)33(23)4)15-18-9-11-19(12-10-18)25-30-20(13-28)16-32(25)3/h5-12,14,16-17H,15H2,1-4H3.
What are the key properties of 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile?
1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile has a molecular weight of 463.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile is sourced from PubChem (CID 129139592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).