8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide

C21H21FN8O — CID 139327464

IUPAC8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide
SMILESCn1cnc(-c2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)n1
InChIInChI=1S/C21H21FN8O/c1-30-11-26-18(29-30)14-6-12(7-15(22)8-14)9-23-21(31)17-16-20(25-10-24-17)28-19(27-16)13-4-2-3-5-13/h6-8,10-11,13H,2-5,9H2,1H3,(H,23,31)(H,24,25,27,28)
InChIKeyBATCBIFSHRLVEB-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.88
Rot. Bonds5

About 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide

8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide (PubChem CID 139327464) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide
PubChem CID139327464
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide
SMILESCn1cnc(-c2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)n1
InChIInChI=1S/C21H21FN8O/c1-30-11-26-18(29-30)14-6-12(7-15(22)8-14)9-23-21(31)17-16-20(25-10-24-17)28-19(27-16)13-4-2-3-5-13/h6-8,10-11,13H,2-5,9H2,1H3,(H,23,31)(H,24,25,27,28)
InChIKeyBATCBIFSHRLVEB-UHFFFAOYSA-N
XLogP2.88
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide (CID 139327464) is 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide is Cn1cnc(-c2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)n1.
What is the InChIKey of 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide?
The InChIKey is BATCBIFSHRLVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-30-11-26-18(29-30)14-6-12(7-15(22)8-14)9-23-21(31)17-16-20(25-10-24-17)28-19(27-16)13-4-2-3-5-13/h6-8,10-11,13H,2-5,9H2,1H3,(H,23,31)(H,24,25,27,28).
What are the key properties of 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide?
8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[[3-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 139327464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).