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

C16H16FN5O2 — CID 7599536

IUPAC2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1
InChIInChI=1S/C16H16FN5O2/c1-2-3-8-11-19-12(14(18)23)13-15(20-11)22(16(24)21-13)10-7-5-4-6-9(10)17/h4-7H,2-3,8H2,1H3,(H2,18,23)(H,21,24)
InChIKeyZWMMJNQKQQDOQD-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.69
Rot. Bonds5

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

2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 7599536) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID7599536
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1
InChIInChI=1S/C16H16FN5O2/c1-2-3-8-11-19-12(14(18)23)13-15(20-11)22(16(24)21-13)10-7-5-4-6-9(10)17/h4-7H,2-3,8H2,1H3,(H2,18,23)(H,21,24)
InChIKeyZWMMJNQKQQDOQD-UHFFFAOYSA-N
XLogP1.69
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-9-(2,6-difluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7599499
9-(2,6-difluorophenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599455
9-(2-fluorophenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide
CID 7519646
9-(4-tert-butylphenyl)-2-hexyl-8-oxo-7H-purine-6-carboxamide
CID 7599565
9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
CID 16822566
9-(2,3-dimethoxyphenyl)-2-ethyl-8-oxo-7H-purine-6-carboxamide
CID 7599567
2-(2,4-dimethoxyphenyl)-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267785
9-(3,4-dimethylphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599549
9-(3-methoxyphenyl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599602
9-(1,3-benzodioxol-5-yl)-8-oxo-2-propyl-7H-purine-6-carboxamide
CID 7599504
2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960096
2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109

Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (CID 7599536) is 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1.
What is the InChIKey of 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is ZWMMJNQKQQDOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-2-3-8-11-19-12(14(18)23)13-15(20-11)22(16(24)21-13)10-7-5-4-6-9(10)17/h4-7H,2-3,8H2,1H3,(H2,18,23)(H,21,24).
What are the key properties of 2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
2-butyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 1.69, 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-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7599536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).