7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one

C20H20F2N6O — CID 18382518

IUPAC7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one
SMILESCCn1c(=O)c2[nH]c(C3CCCC3)nc2n2nc(Cc3ccc(F)c(F)c3)nc12
InChIInChI=1S/C20H20F2N6O/c1-2-27-19(29)16-18(25-17(24-16)12-5-3-4-6-12)28-20(27)23-15(26-28)10-11-7-8-13(21)14(22)9-11/h7-9,12H,2-6,10H2,1H3,(H,24,25)
InChIKeySSAMCMKYMBVTEG-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.31
Rot. Bonds4

About 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one

7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one (PubChem CID 18382518) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one.

Molecular Properties

Compound Name7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one
PubChem CID18382518
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one
SMILESCCn1c(=O)c2[nH]c(C3CCCC3)nc2n2nc(Cc3ccc(F)c(F)c3)nc12
InChIInChI=1S/C20H20F2N6O/c1-2-27-19(29)16-18(25-17(24-16)12-5-3-4-6-12)28-20(27)23-15(26-28)10-11-7-8-13(21)14(22)9-11/h7-9,12H,2-6,10H2,1H3,(H,24,25)
InChIKeySSAMCMKYMBVTEG-UHFFFAOYSA-N
XLogP3.31
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The IUPAC name of 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one (CID 18382518) is 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one.
What is the SMILES notation for 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The canonical SMILES for 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one is CCn1c(=O)c2[nH]c(C3CCCC3)nc2n2nc(Cc3ccc(F)c(F)c3)nc12.
What is the InChIKey of 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
The InChIKey is SSAMCMKYMBVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O/c1-2-27-19(29)16-18(25-17(24-16)12-5-3-4-6-12)28-20(27)23-15(26-28)10-11-7-8-13(21)14(22)9-11/h7-9,12H,2-6,10H2,1H3,(H,24,25).
What are the key properties of 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one?
7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one has a molecular weight of 398.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[(3,4-difluorophenyl)methyl]-4-ethyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one is sourced from PubChem (CID 18382518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).