N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide

C20H14F3N5O3 — CID 174957343

IUPACN-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(NC=O)nc(-c3cc(C(F)F)ccc3F)nc21
InChIInChI=1S/C20H14F3N5O3/c1-31-14-5-3-2-4-13(14)28-19-15(25-20(28)30)18(24-9-29)26-17(27-19)11-8-10(16(22)23)6-7-12(11)21/h2-9,16H,1H3,(H,25,30)(H,24,26,27,29)
InChIKeyZDNRLOYMWHFQMN-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.43
Rot. Bonds6

About N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide

N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide (PubChem CID 174957343) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide.

Molecular Properties

Compound NameN-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide
PubChem CID174957343
Molecular FormulaC20H14F3N5O3
Molecular Weight429.36 g/mol
Exact Mass429.10
IUPAC NameN-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(NC=O)nc(-c3cc(C(F)F)ccc3F)nc21
InChIInChI=1S/C20H14F3N5O3/c1-31-14-5-3-2-4-13(14)28-19-15(25-20(28)30)18(24-9-29)26-17(27-19)11-8-10(16(22)23)6-7-12(11)21/h2-9,16H,1H3,(H,25,30)(H,24,26,27,29)
InChIKeyZDNRLOYMWHFQMN-UHFFFAOYSA-N
XLogP3.43
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The IUPAC name of N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide (CID 174957343) is N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide.
What is the SMILES notation for N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The canonical SMILES for N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide is COc1ccccc1-n1c(=O)[nH]c2c(NC=O)nc(-c3cc(C(F)F)ccc3F)nc21.
What is the InChIKey of N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
The InChIKey is ZDNRLOYMWHFQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c1-31-14-5-3-2-4-13(14)28-19-15(25-20(28)30)18(24-9-29)26-17(27-19)11-8-10(16(22)23)6-7-12(11)21/h2-9,16H,1H3,(H,25,30)(H,24,26,27,29).
What are the key properties of N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide?
N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide has a molecular weight of 429.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(difluoromethyl)-2-fluorophenyl]-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide is sourced from PubChem (CID 174957343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).