9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide

C19H11F4N5O2 — CID 16822566

IUPAC9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc2c1[nH]c(=O)n2-c1ccccc1F
InChIInChI=1S/C19H11F4N5O2/c20-11-3-1-2-4-12(11)28-17-14(26-18(28)30)13(15(24)29)25-16(27-17)9-5-7-10(8-6-9)19(21,22)23/h1-8H,(H2,24,29)(H,26,30)
InChIKeySJKLLOPGEGUUJS-UHFFFAOYSA-N
MW417.32 g/mol
LogP3.03
Rot. Bonds3

About 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide

9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide (PubChem CID 16822566) has the molecular formula C19H11F4N5O2 and a molecular weight of 417.32 g/mol. Its IUPAC name is 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
PubChem CID16822566
Molecular FormulaC19H11F4N5O2
Molecular Weight417.32 g/mol
Exact Mass417.08
IUPAC Name9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc2c1[nH]c(=O)n2-c1ccccc1F
InChIInChI=1S/C19H11F4N5O2/c20-11-3-1-2-4-12(11)28-17-14(26-18(28)30)13(15(24)29)25-16(27-17)9-5-7-10(8-6-9)19(21,22)23/h1-8H,(H2,24,29)(H,26,30)
InChIKeySJKLLOPGEGUUJS-UHFFFAOYSA-N
XLogP3.03
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The IUPAC name of 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide (CID 16822566) is 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The canonical SMILES for 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide is NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc2c1[nH]c(=O)n2-c1ccccc1F.
What is the InChIKey of 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The InChIKey is SJKLLOPGEGUUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N5O2/c20-11-3-1-2-4-12(11)28-17-14(26-18(28)30)13(15(24)29)25-16(27-17)9-5-7-10(8-6-9)19(21,22)23/h1-8H,(H2,24,29)(H,26,30).
What are the key properties of 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide has a molecular weight of 417.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 16822566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).