2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

C19H13F2N5O2 — CID 16806755

IUPAC2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(F)c(F)c4)nc32)cc1
InChIInChI=1S/C19H13F2N5O2/c1-9-2-5-11(6-3-9)26-18-15(24-19(26)28)14(16(22)27)23-17(25-18)10-4-7-12(20)13(21)8-10/h2-8H,1H3,(H2,22,27)(H,24,28)
InChIKeySVHLFLQCUZCHJB-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.46
Rot. Bonds3

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

2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 16806755) has the molecular formula C19H13F2N5O2 and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID16806755
Molecular FormulaC19H13F2N5O2
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(F)c(F)c4)nc32)cc1
InChIInChI=1S/C19H13F2N5O2/c1-9-2-5-11(6-3-9)26-18-15(24-19(26)28)14(16(22)27)23-17(25-18)10-4-7-12(20)13(21)8-10/h2-8H,1H3,(H2,22,27)(H,24,28)
InChIKeySVHLFLQCUZCHJB-UHFFFAOYSA-N
XLogP2.46
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 16806755) is 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(F)c(F)c4)nc32)cc1.
What is the InChIKey of 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is SVHLFLQCUZCHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O2/c1-9-2-5-11(6-3-9)26-18-15(24-19(26)28)14(16(22)27)23-17(25-18)10-4-7-12(20)13(21)8-10/h2-8H,1H3,(H2,22,27)(H,24,28).
What are the key properties of 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 381.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 16806755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).