2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide

C18H10ClF2N5O2 — CID 7599461

IUPAC2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2ccccc2Cl)nc2c1[nH]c(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C18H10ClF2N5O2/c19-9-5-2-1-4-8(9)16-23-12(15(22)27)13-17(25-16)26(18(28)24-13)14-10(20)6-3-7-11(14)21/h1-7H,(H2,22,27)(H,24,28)
InChIKeyUMLMEUYEXUDOHM-UHFFFAOYSA-N
MW401.76 g/mol
LogP2.81
Rot. Bonds3

About 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide

2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 7599461) has the molecular formula C18H10ClF2N5O2 and a molecular weight of 401.76 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID7599461
Molecular FormulaC18H10ClF2N5O2
Molecular Weight401.76 g/mol
Exact Mass401.05
IUPAC Name2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2ccccc2Cl)nc2c1[nH]c(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C18H10ClF2N5O2/c19-9-5-2-1-4-8(9)16-23-12(15(22)27)13-17(25-16)26(18(28)24-13)14-10(20)6-3-7-11(14)21/h1-7H,(H2,22,27)(H,24,28)
InChIKeyUMLMEUYEXUDOHM-UHFFFAOYSA-N
XLogP2.81
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.76
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide (CID 7599461) is 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide is NC(=O)c1nc(-c2ccccc2Cl)nc2c1[nH]c(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is UMLMEUYEXUDOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF2N5O2/c19-9-5-2-1-4-8(9)16-23-12(15(22)27)13-17(25-16)26(18(28)24-13)14-10(20)6-3-7-11(14)21/h1-7H,(H2,22,27)(H,24,28).
What are the key properties of 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide?
2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 401.76 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7599461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).