2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide

C18H10F3N5O3 — CID 24936725

IUPAC2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(F)c(F)c1F
InChIInChI=1S/C18H10F3N5O3/c19-9-4-5-10(12(21)11(9)20)26-17-14(24-18(26)29)13(15(22)28)23-16(25-17)7-2-1-3-8(27)6-7/h1-6,27H,(H2,22,28)(H,24,29)
InChIKeyNGAYUFFYWLUMGP-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.00
Rot. Bonds3

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

2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide (PubChem CID 24936725) has the molecular formula C18H10F3N5O3 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide
PubChem CID24936725
Molecular FormulaC18H10F3N5O3
Molecular Weight401.30 g/mol
Exact Mass401.07
IUPAC Name2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(F)c(F)c1F
InChIInChI=1S/C18H10F3N5O3/c19-9-4-5-10(12(21)11(9)20)26-17-14(24-18(26)29)13(15(22)28)23-16(25-17)7-2-1-3-8(27)6-7/h1-6,27H,(H2,22,28)(H,24,29)
InChIKeyNGAYUFFYWLUMGP-UHFFFAOYSA-N
XLogP2.00
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide?
The IUPAC name of 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide (CID 24936725) is 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide?
The canonical SMILES for 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide is NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide?
The InChIKey is NGAYUFFYWLUMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O3/c19-9-4-5-10(12(21)11(9)20)26-17-14(24-18(26)29)13(15(22)28)23-16(25-17)7-2-1-3-8(27)6-7/h1-6,27H,(H2,22,28)(H,24,29).
What are the key properties of 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide?
2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-8-oxo-9-(2,3,4-trifluorophenyl)-7H-purine-6-carboxamide is sourced from PubChem (CID 24936725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).