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

C15H13F2N5O2 — CID 7599455

IUPAC9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
SMILESCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C15H13F2N5O2/c1-2-4-9-19-10(13(18)23)11-14(20-9)22(15(24)21-11)12-7(16)5-3-6-8(12)17/h3,5-6H,2,4H2,1H3,(H2,18,23)(H,21,24)
InChIKeyUACYQQQVGUIBCZ-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.44
Rot. Bonds4

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

9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide (PubChem CID 7599455) has the molecular formula C15H13F2N5O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
PubChem CID7599455
Molecular FormulaC15H13F2N5O2
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
SMILESCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C15H13F2N5O2/c1-2-4-9-19-10(13(18)23)11-14(20-9)22(15(24)21-11)12-7(16)5-3-6-8(12)17/h3,5-6H,2,4H2,1H3,(H2,18,23)(H,21,24)
InChIKeyUACYQQQVGUIBCZ-UHFFFAOYSA-N
XLogP1.44
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The IUPAC name of 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide (CID 7599455) is 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide is CCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
The InChIKey is UACYQQQVGUIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O2/c1-2-4-9-19-10(13(18)23)11-14(20-9)22(15(24)21-11)12-7(16)5-3-6-8(12)17/h3,5-6H,2,4H2,1H3,(H2,18,23)(H,21,24).
What are the key properties of 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide?
9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide has a molecular weight of 333.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide is sourced from PubChem (CID 7599455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).