7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one

C20H21FN6O — CID 18382502

IUPAC7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one
SMILESCCn1c(=O)c2[nH]c(C3CCCC3)nc2n2nc(Cc3ccc(F)cc3)nc12
InChIInChI=1S/C20H21FN6O/c1-2-26-19(28)16-18(24-17(23-16)13-5-3-4-6-13)27-20(26)22-15(25-27)11-12-7-9-14(21)10-8-12/h7-10,13H,2-6,11H2,1H3,(H,23,24)
InChIKeyLXELHDSJRPHYPX-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.17
Rot. Bonds4

About 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one

7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one (PubChem CID 18382502) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one.

Molecular Properties

Compound Name7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one
PubChem CID18382502
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one
SMILESCCn1c(=O)c2[nH]c(C3CCCC3)nc2n2nc(Cc3ccc(F)cc3)nc12
InChIInChI=1S/C20H21FN6O/c1-2-26-19(28)16-18(24-17(23-16)13-5-3-4-6-13)27-20(26)22-15(25-27)11-12-7-9-14(21)10-8-12/h7-10,13H,2-6,11H2,1H3,(H,23,24)
InChIKeyLXELHDSJRPHYPX-UHFFFAOYSA-N
XLogP3.17
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The IUPAC name of 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one (CID 18382502) is 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one.
What is the SMILES notation for 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The canonical SMILES for 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one is CCn1c(=O)c2[nH]c(C3CCCC3)nc2n2nc(Cc3ccc(F)cc3)nc12.
What is the InChIKey of 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The InChIKey is LXELHDSJRPHYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-2-26-19(28)16-18(24-17(23-16)13-5-3-4-6-13)27-20(26)22-15(25-27)11-12-7-9-14(21)10-8-12/h7-10,13H,2-6,11H2,1H3,(H,23,24).
What are the key properties of 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one has a molecular weight of 380.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-4-ethyl-2-[(4-fluorophenyl)methyl]-6H-[1,2,4]triazolo[5,1-b]purin-5-one is sourced from PubChem (CID 18382502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).