9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C20H16ClN5O4 — CID 3245989

IUPAC9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)cc1OC
InChIInChI=1S/C20H16ClN5O4/c1-29-13-7-6-10(8-14(13)30-2)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)12-5-3-4-11(21)9-12/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeyGUFOJQFEXNFJTQ-UHFFFAOYSA-N
MW425.83 g/mol
LogP2.55
Rot. Bonds5

About 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 3245989) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID3245989
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)cc1OC
InChIInChI=1S/C20H16ClN5O4/c1-29-13-7-6-10(8-14(13)30-2)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)12-5-3-4-11(21)9-12/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeyGUFOJQFEXNFJTQ-UHFFFAOYSA-N
XLogP2.55
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-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

Related Compounds

compound 5a (PMID: 27536893)
CID 7196946
2-(3-hydroxy-4-methoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7196975
2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7422842
methyl 3-(6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9(8H)-yl)benzoate
CID 130298877
2-(2-methoxyphenyl)-9-(3-methylphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 3239826
2-(2-ethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 3245299
9-(3-chlorophenyl)-2-(2,3-dimethoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310248
2-(2,3-dimethoxyphenyl)-8-oxo-9-phenyl-8,9-dihydro-7H-purine-6-carboxamide
CID 5310448
9-(3,4-dimethoxyphenyl)-8-oxo-2-(pentan-3-yl)-8,9-dihydro-7H-purine-6-carboxamide
CID 7599518
9-(1,3-Benzodioxol-5-yl)-2-(4-chlorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 16008690
7-methyl-9-(3-methylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-purine-6-carboxamide
CID 16029299
2-(4-ethoxyphenyl)-9-(2-ethylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 155560471

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 3245989) is 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)cc1OC.
What is the InChIKey of 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is GUFOJQFEXNFJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c1-29-13-7-6-10(8-14(13)30-2)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)12-5-3-4-11(21)9-12/h3-9H,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 425.83 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 3245989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).