2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C19H13ClFN5O3 — CID 20960096

IUPAC2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3c(F)cccc3Cl)nc21
InChIInChI=1S/C19H13ClFN5O3/c1-29-12-8-3-2-7-11(12)26-18-15(24-19(26)28)14(16(22)27)23-17(25-18)13-9(20)5-4-6-10(13)21/h2-8H,1H3,(H2,22,27)(H,24,28)
InChIKeyQJCULLKLIMHMER-UHFFFAOYSA-N
MW413.80 g/mol
LogP2.68
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 20960096) has the molecular formula C19H13ClFN5O3 and a molecular weight of 413.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID20960096
Molecular FormulaC19H13ClFN5O3
Molecular Weight413.80 g/mol
Exact Mass413.07
IUPAC Name2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3c(F)cccc3Cl)nc21
InChIInChI=1S/C19H13ClFN5O3/c1-29-12-8-3-2-7-11(12)26-18-15(24-19(26)28)14(16(22)27)23-17(25-18)13-9(20)5-4-6-10(13)21/h2-8H,1H3,(H2,22,27)(H,24,28)
InChIKeyQJCULLKLIMHMER-UHFFFAOYSA-N
XLogP2.68
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
9-(2-methoxyphenyl)-2-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196971
2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196943
2-(2,4-dimethoxyphenyl)-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267785
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
CID 68895817
9-(2,3-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7599574
2-(1H-indazol-4-yl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474731
2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7599461
2-(2,3-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582767
2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474695
9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135787636
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
CID 174957217

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 20960096) is 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3c(F)cccc3Cl)nc21.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is QJCULLKLIMHMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O3/c1-29-12-8-3-2-7-11(12)26-18-15(24-19(26)28)14(16(22)27)23-17(25-18)13-9(20)5-4-6-10(13)21/h2-8H,1H3,(H2,22,27)(H,24,28).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 413.80 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 20960096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).