9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one

C26H26N6O2 — CID 129155291

IUPAC9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one
SMILESCc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)(C)O)nc43)cc2)n1
InChIInChI=1S/C26H26N6O2/c1-16-14-31(4)23(28-16)18-11-9-17(10-12-18)15-32-24-21(29-25(32)33)13-27-22(30-24)19-7-5-6-8-20(19)26(2,3)34/h5-14,34H,15H2,1-4H3,(H,29,33)
InChIKeyQSQIXVCCCOMSMR-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.77
Rot. Bonds5

About 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one

9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one (PubChem CID 129155291) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one
PubChem CID129155291
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one
SMILESCc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)(C)O)nc43)cc2)n1
InChIInChI=1S/C26H26N6O2/c1-16-14-31(4)23(28-16)18-11-9-17(10-12-18)15-32-24-21(29-25(32)33)13-27-22(30-24)19-7-5-6-8-20(19)26(2,3)34/h5-14,34H,15H2,1-4H3,(H,29,33)
InChIKeyQSQIXVCCCOMSMR-UHFFFAOYSA-N
XLogP3.77
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one?
The IUPAC name of 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one (CID 129155291) is 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one?
The canonical SMILES for 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one is Cc1cn(C)c(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C(C)(C)O)nc43)cc2)n1.
What is the InChIKey of 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one?
The InChIKey is QSQIXVCCCOMSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-16-14-31(4)23(28-16)18-11-9-17(10-12-18)15-32-24-21(29-25(32)33)13-27-22(30-24)19-7-5-6-8-20(19)26(2,3)34/h5-14,34H,15H2,1-4H3,(H,29,33).
What are the key properties of 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one?
9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one has a molecular weight of 454.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one is sourced from PubChem (CID 129155291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).