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

C25H25FN6O2 — CID 170765656

IUPAC8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide
SMILESCOc1ccc(Nc2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cc1
InChIInChI=1S/C25H25FN6O2/c1-34-20-8-6-18(7-9-20)30-19-11-15(10-17(26)12-19)13-27-25(33)22-21-24(29-14-28-22)32-23(31-21)16-4-2-3-5-16/h6-12,14,16,30H,2-5,13H2,1H3,(H,27,33)(H,28,29,31,32)
InChIKeyPNZZJXQZBTZMBB-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.83
Rot. Bonds7

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

8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide (PubChem CID 170765656) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide
PubChem CID170765656
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide
SMILESCOc1ccc(Nc2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cc1
InChIInChI=1S/C25H25FN6O2/c1-34-20-8-6-18(7-9-20)30-19-11-15(10-17(26)12-19)13-27-25(33)22-21-24(29-14-28-22)32-23(31-21)16-4-2-3-5-16/h6-12,14,16,30H,2-5,13H2,1H3,(H,27,33)(H,28,29,31,32)
InChIKeyPNZZJXQZBTZMBB-UHFFFAOYSA-N
XLogP4.83
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide (CID 170765656) is 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide is COc1ccc(Nc2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cc1.
What is the InChIKey of 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide?
The InChIKey is PNZZJXQZBTZMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-34-20-8-6-18(7-9-20)30-19-11-15(10-17(26)12-19)13-27-25(33)22-21-24(29-14-28-22)32-23(31-21)16-4-2-3-5-16/h6-12,14,16,30H,2-5,13H2,1H3,(H,27,33)(H,28,29,31,32).
What are the key properties of 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide?
8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[[3-fluoro-5-(4-methoxyanilino)phenyl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 170765656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).