N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide

C29H26FN7O2 — CID 170765515

IUPACN-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide
SMILESCC(=O)c1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cc1
InChIInChI=1S/C29H26FN7O2/c1-17(38)19-6-8-24(9-7-19)37-15-22(14-34-37)21-10-18(11-23(30)12-21)13-31-29(39)26-25-28(33-16-32-26)36-27(35-25)20-4-2-3-5-20/h6-12,14-16,20H,2-5,13H2,1H3,(H,31,39)(H,32,33,35,36)
InChIKeyCJKPQFWODZJCAI-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.13
Rot. Bonds7

About N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide

N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide (PubChem CID 170765515) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide.

Molecular Properties

Compound NameN-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide
PubChem CID170765515
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC NameN-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide
SMILESCC(=O)c1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cc1
InChIInChI=1S/C29H26FN7O2/c1-17(38)19-6-8-24(9-7-19)37-15-22(14-34-37)21-10-18(11-23(30)12-21)13-31-29(39)26-25-28(33-16-32-26)36-27(35-25)20-4-2-3-5-20/h6-12,14-16,20H,2-5,13H2,1H3,(H,31,39)(H,32,33,35,36)
InChIKeyCJKPQFWODZJCAI-UHFFFAOYSA-N
XLogP5.13
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide?
The IUPAC name of N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide (CID 170765515) is N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide.
What is the SMILES notation for N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide?
The canonical SMILES for N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide is CC(=O)c1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cc1.
What is the InChIKey of N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide?
The InChIKey is CJKPQFWODZJCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-17(38)19-6-8-24(9-7-19)37-15-22(14-34-37)21-10-18(11-23(30)12-21)13-31-29(39)26-25-28(33-16-32-26)36-27(35-25)20-4-2-3-5-20/h6-12,14-16,20H,2-5,13H2,1H3,(H,31,39)(H,32,33,35,36).
What are the key properties of N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide?
N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide is sourced from PubChem (CID 170765515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).