9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

C29H25N5O2 — CID 129140285

IUPAC9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4cnoc34)cc1)c(=O)n2C
InChIInChI=1S/C29H25N5O2/c1-18(2)22-8-4-5-9-24(22)27-30-16-25-28(32-27)34(29(35)33(25)3)17-19-11-13-20(14-12-19)23-10-6-7-21-15-31-36-26(21)23/h4-16,18H,17H2,1-3H3
InChIKeyXBHCWRVXDMRZKM-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.78
Rot. Bonds5

About 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129140285) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129140285
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4cnoc34)cc1)c(=O)n2C
InChIInChI=1S/C29H25N5O2/c1-18(2)22-8-4-5-9-24(22)27-30-16-25-28(32-27)34(29(35)33(25)3)17-19-11-13-20(14-12-19)23-10-6-7-21-15-31-36-26(21)23/h4-16,18H,17H2,1-3H3
InChIKeyXBHCWRVXDMRZKM-UHFFFAOYSA-N
XLogP5.78
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129140285) is 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4cnoc34)cc1)c(=O)n2C.
What is the InChIKey of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is XBHCWRVXDMRZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-18(2)22-8-4-5-9-24(22)27-30-16-25-28(32-27)34(29(35)33(25)3)17-19-11-13-20(14-12-19)23-10-6-7-21-15-31-36-26(21)23/h4-16,18H,17H2,1-3H3.
What are the key properties of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 475.55 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129140285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).