2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide

C16H15F2N5O2 — CID 7599499

IUPAC2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C16H15F2N5O2/c1-2-3-7-10-20-11(14(19)24)12-15(21-10)23(16(25)22-12)13-8(17)5-4-6-9(13)18/h4-6H,2-3,7H2,1H3,(H2,19,24)(H,22,25)
InChIKeyUSXIXUGTONLCEF-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.83
Rot. Bonds5

About 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide

2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 7599499) has the molecular formula C16H15F2N5O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID7599499
Molecular FormulaC16H15F2N5O2
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C16H15F2N5O2/c1-2-3-7-10-20-11(14(19)24)12-15(21-10)23(16(25)22-12)13-8(17)5-4-6-9(13)18/h4-6H,2-3,7H2,1H3,(H2,19,24)(H,22,25)
InChIKeyUSXIXUGTONLCEF-UHFFFAOYSA-N
XLogP1.83
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599455
2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7599536
9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide
CID 7599565
2-(2-chlorophenyl)-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7599461
9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599602
9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599549
9-(2-fluorophenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide
CID 7519646
9-(2,3-dimethoxyphenyl)-2-ethyl-8-oxo-7H-purine-6-carboxamide
CID 7599567
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 22577547
9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
CID 16822566
2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960096
2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16806755

Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide (CID 7599499) is 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide is CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is USXIXUGTONLCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O2/c1-2-3-7-10-20-11(14(19)24)12-15(21-10)23(16(25)22-12)13-8(17)5-4-6-9(13)18/h4-6H,2-3,7H2,1H3,(H2,19,24)(H,22,25).
What are the key properties of 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide?
2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 347.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7599499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).