2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide

C27H27N7O2 — CID 175216234

IUPAC2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(CC(N)=O)cn4C)cc3)c2n1
InChIInChI=1S/C27H27N7O2/c1-16(2)20-6-4-5-7-21(20)24-29-13-22-26(32-24)34(27(36)31-22)14-17-8-10-18(11-9-17)25-30-19(12-23(28)35)15-33(25)3/h4-11,13,15-16H,12,14H2,1-3H3,(H2,28,35)(H,31,36)
InChIKeyQOMKYPXRRZHGLZ-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.39
Rot. Bonds7

About 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide

2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide (PubChem CID 175216234) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide
PubChem CID175216234
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(CC(N)=O)cn4C)cc3)c2n1
InChIInChI=1S/C27H27N7O2/c1-16(2)20-6-4-5-7-21(20)24-29-13-22-26(32-24)34(27(36)31-22)14-17-8-10-18(11-9-17)25-30-19(12-23(28)35)15-33(25)3/h4-11,13,15-16H,12,14H2,1-3H3,(H2,28,35)(H,31,36)
InChIKeyQOMKYPXRRZHGLZ-UHFFFAOYSA-N
XLogP3.39
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139597
9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane
CID 145315492
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one
CID 129155291
9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140125
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 145315505
N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propylbenzamide
CID 129139876
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129140147
9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139733
9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139632
9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939457
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen
CID 145315504

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide?
The IUPAC name of 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide (CID 175216234) is 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide.
What is the SMILES notation for 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide?
The canonical SMILES for 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(CC(N)=O)cn4C)cc3)c2n1.
What is the InChIKey of 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide?
The InChIKey is QOMKYPXRRZHGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-16(2)20-6-4-5-7-21(20)24-29-13-22-26(32-24)34(27(36)31-22)14-17-8-10-18(11-9-17)25-30-19(12-23(28)35)15-33(25)3/h4-11,13,15-16H,12,14H2,1-3H3,(H2,28,35)(H,31,36).
What are the key properties of 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide?
2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide has a molecular weight of 481.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 175216234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).