9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide

C23H23N5O2 — CID 20854911

IUPAC9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide
SMILESCc1ccc(-n2c(=O)n(C)c3c(C(=O)N(C)C)nc(-c4ccccc4)nc32)cc1C
InChIInChI=1S/C23H23N5O2/c1-14-11-12-17(13-15(14)2)28-21-19(27(5)23(28)30)18(22(29)26(3)4)24-20(25-21)16-9-7-6-8-10-16/h6-13H,1-5H3
InChIKeyGHTQMJZMHGJJPC-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.10
Rot. Bonds3

About 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide

9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide (PubChem CID 20854911) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide
PubChem CID20854911
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide
SMILESCc1ccc(-n2c(=O)n(C)c3c(C(=O)N(C)C)nc(-c4ccccc4)nc32)cc1C
InChIInChI=1S/C23H23N5O2/c1-14-11-12-17(13-15(14)2)28-21-19(27(5)23(28)30)18(22(29)26(3)4)24-20(25-21)16-9-7-6-8-10-16/h6-13H,1-5H3
InChIKeyGHTQMJZMHGJJPC-UHFFFAOYSA-N
XLogP3.10
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide?
The IUPAC name of 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide (CID 20854911) is 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide?
The canonical SMILES for 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide is Cc1ccc(-n2c(=O)n(C)c3c(C(=O)N(C)C)nc(-c4ccccc4)nc32)cc1C.
What is the InChIKey of 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide?
The InChIKey is GHTQMJZMHGJJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-14-11-12-17(13-15(14)2)28-21-19(27(5)23(28)30)18(22(29)26(3)4)24-20(25-21)16-9-7-6-8-10-16/h6-13H,1-5H3.
What are the key properties of 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide?
9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide is sourced from PubChem (CID 20854911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).