9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C26H25N5O2 — CID 129139954

IUPAC9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCc1noc(C)c1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C26H25N5O2/c1-15(2)20-7-5-6-8-21(20)24-27-13-22-25(29-24)31(26(32)28-22)14-18-9-11-19(12-10-18)23-16(3)30-33-17(23)4/h5-13,15H,14H2,1-4H3,(H,28,32)
InChIKeyFTOSEGDRSMTLQW-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.23
Rot. Bonds5

About 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139954) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139954
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCc1noc(C)c1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C26H25N5O2/c1-15(2)20-7-5-6-8-21(20)24-27-13-22-25(29-24)31(26(32)28-22)14-18-9-11-19(12-10-18)23-16(3)30-33-17(23)4/h5-13,15H,14H2,1-4H3,(H,28,32)
InChIKeyFTOSEGDRSMTLQW-UHFFFAOYSA-N
XLogP5.23
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139954) is 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is Cc1noc(C)c1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is FTOSEGDRSMTLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-15(2)20-7-5-6-8-21(20)24-27-13-22-25(29-24)31(26(32)28-22)14-18-9-11-19(12-10-18)23-16(3)30-33-17(23)4/h5-13,15H,14H2,1-4H3,(H,28,32).
What are the key properties of 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 439.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).