8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide

C22H22FN7O — CID 139327380

IUPAC8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide
SMILESCn1cc(-c2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cn1
InChIInChI=1S/C22H22FN7O/c1-30-11-16(10-27-30)15-6-13(7-17(23)8-15)9-24-22(31)19-18-21(26-12-25-19)29-20(28-18)14-4-2-3-5-14/h6-8,10-12,14H,2-5,9H2,1H3,(H,24,31)(H,25,26,28,29)
InChIKeyCLOJSXPYNSSIJB-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.48
Rot. Bonds5

About 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide

8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide (PubChem CID 139327380) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide
PubChem CID139327380
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide
SMILESCn1cc(-c2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cn1
InChIInChI=1S/C22H22FN7O/c1-30-11-16(10-27-30)15-6-13(7-17(23)8-15)9-24-22(31)19-18-21(26-12-25-19)29-20(28-18)14-4-2-3-5-14/h6-8,10-12,14H,2-5,9H2,1H3,(H,24,31)(H,25,26,28,29)
InChIKeyCLOJSXPYNSSIJB-UHFFFAOYSA-N
XLogP3.48
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide (CID 139327380) is 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide is Cn1cc(-c2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cn1.
What is the InChIKey of 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide?
The InChIKey is CLOJSXPYNSSIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-30-11-16(10-27-30)15-6-13(7-17(23)8-15)9-24-22(31)19-18-21(26-12-25-19)29-20(28-18)14-4-2-3-5-14/h6-8,10-12,14H,2-5,9H2,1H3,(H,24,31)(H,25,26,28,29).
What are the key properties of 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide?
8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 139327380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).