N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide

C20H16FN5O4 — CID 174765674

IUPACN-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccc(F)c(Cn2c(=O)[nH]c3c(NC=O)nc(-c4cccc(O)c4)nc32)c1
InChIInChI=1S/C20H16FN5O4/c1-30-14-5-6-15(21)12(8-14)9-26-19-16(23-20(26)29)18(22-10-27)24-17(25-19)11-3-2-4-13(28)7-11/h2-8,10,28H,9H2,1H3,(H,23,29)(H,22,24,25,27)
InChIKeyGUICEMRUJFKNLS-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.26
Rot. Bonds6

About N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide

N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide (PubChem CID 174765674) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide.

Molecular Properties

Compound NameN-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide
PubChem CID174765674
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC NameN-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccc(F)c(Cn2c(=O)[nH]c3c(NC=O)nc(-c4cccc(O)c4)nc32)c1
InChIInChI=1S/C20H16FN5O4/c1-30-14-5-6-15(21)12(8-14)9-26-19-16(23-20(26)29)18(22-10-27)24-17(25-19)11-3-2-4-13(28)7-11/h2-8,10,28H,9H2,1H3,(H,23,29)(H,22,24,25,27)
InChIKeyGUICEMRUJFKNLS-UHFFFAOYSA-N
XLogP2.26
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The IUPAC name of N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide (CID 174765674) is N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide.
What is the SMILES notation for N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The canonical SMILES for N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide is COc1ccc(F)c(Cn2c(=O)[nH]c3c(NC=O)nc(-c4cccc(O)c4)nc32)c1.
What is the InChIKey of N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The InChIKey is GUICEMRUJFKNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-30-14-5-6-15(21)12(8-14)9-26-19-16(23-20(26)29)18(22-10-27)24-17(25-19)11-3-2-4-13(28)7-11/h2-8,10,28H,9H2,1H3,(H,23,29)(H,22,24,25,27).
What are the key properties of N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide has a molecular weight of 409.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purin-6-yl]formamide is sourced from PubChem (CID 174765674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).