2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

C19H12ClF2N5O2 — CID 24821786

IUPAC2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4c(F)cc(Cl)cc4F)nc32)cc1
InChIInChI=1S/C19H12ClF2N5O2/c1-8-2-4-10(5-3-8)27-18-15(25-19(27)29)14(16(23)28)24-17(26-18)13-11(21)6-9(20)7-12(13)22/h2-7H,1H3,(H2,23,28)(H,25,29)
InChIKeyRBNKBYNBPUZWDG-UHFFFAOYSA-N
MW415.79 g/mol
LogP3.11
Rot. Bonds3

About 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 24821786) has the molecular formula C19H12ClF2N5O2 and a molecular weight of 415.79 g/mol. Its IUPAC name is 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID24821786
Molecular FormulaC19H12ClF2N5O2
Molecular Weight415.79 g/mol
Exact Mass415.06
IUPAC Name2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4c(F)cc(Cl)cc4F)nc32)cc1
InChIInChI=1S/C19H12ClF2N5O2/c1-8-2-4-10(5-3-8)27-18-15(25-19(27)29)14(16(23)28)24-17(26-18)13-11(21)6-9(20)7-12(13)22/h2-7H,1H3,(H2,23,28)(H,25,29)
InChIKeyRBNKBYNBPUZWDG-UHFFFAOYSA-N
XLogP3.11
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-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-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 24821786) is 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4c(F)cc(Cl)cc4F)nc32)cc1.
What is the InChIKey of 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is RBNKBYNBPUZWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N5O2/c1-8-2-4-10(5-3-8)27-18-15(25-19(27)29)14(16(23)28)24-17(26-18)13-11(21)6-9(20)7-12(13)22/h2-7H,1H3,(H2,23,28)(H,25,29).
What are the key properties of 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 415.79 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 24821786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).