9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane

C27H31N7O — CID 145315492

IUPAC9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane
SMILESCC.CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(N)cn4C)cc3)c2n1
InChIInChI=1S/C25H25N7O.C2H6/c1-15(2)18-6-4-5-7-19(18)22-27-12-20-24(30-22)32(25(33)28-20)13-16-8-10-17(11-9-16)23-29-21(26)14-31(23)3;1-2/h4-12,14-15H,13,26H2,1-3H3,(H,28,33);1-2H3
InChIKeyMMNGZUZFRFVSJM-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.97
Rot. Bonds5

About 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane

9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane (PubChem CID 145315492) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane.

Molecular Properties

Compound Name9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane
PubChem CID145315492
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane
SMILESCC.CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(N)cn4C)cc3)c2n1
InChIInChI=1S/C25H25N7O.C2H6/c1-15(2)18-6-4-5-7-19(18)22-27-12-20-24(30-22)32(25(33)28-20)13-16-8-10-17(11-9-16)23-29-21(26)14-31(23)3;1-2/h4-12,14-15H,13,26H2,1-3H3,(H,28,33);1-2H3
InChIKeyMMNGZUZFRFVSJM-UHFFFAOYSA-N
XLogP4.97
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.97
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
2-[1-methyl-2-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]imidazol-4-yl]acetamide
CID 175216234
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 145315505
9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140125
9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one
CID 129155291
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129140147
9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139632
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen
CID 145315504
9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939457
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-7H-purin-8-one
CID 129139820
N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propylbenzamide
CID 129139876

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane?
The IUPAC name of 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane (CID 145315492) is 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane.
What is the SMILES notation for 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane?
The canonical SMILES for 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane is CC.CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(N)cn4C)cc3)c2n1.
What is the InChIKey of 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane?
The InChIKey is MMNGZUZFRFVSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O.C2H6/c1-15(2)18-6-4-5-7-19(18)22-27-12-20-24(30-22)32(25(33)28-20)13-16-8-10-17(11-9-16)23-29-21(26)14-31(23)3;1-2/h4-12,14-15H,13,26H2,1-3H3,(H,28,33);1-2H3.
What are the key properties of 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane?
9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane has a molecular weight of 469.59 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;ethane is sourced from PubChem (CID 145315492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).