1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C20H19FN6O2 — CID 142421798

IUPAC1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CC[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H19FN6O2/c1-26-10-22-19-17(26)20(28)27(11-23-19)9-16-24-18(25-29-16)14-3-2-13(8-14)12-4-6-15(21)7-5-12/h4-7,10-11,13-14H,2-3,8-9H2,1H3/t13-,14-/m1/s1
InChIKeyIPVHYPMVJBBJGY-ZIAGYGMSSA-N
MW394.41 g/mol
LogP2.75
Rot. Bonds4

About 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421798) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421798
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CC[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H19FN6O2/c1-26-10-22-19-17(26)20(28)27(11-23-19)9-16-24-18(25-29-16)14-3-2-13(8-14)12-4-6-15(21)7-5-12/h4-7,10-11,13-14H,2-3,8-9H2,1H3/t13-,14-/m1/s1
InChIKeyIPVHYPMVJBBJGY-ZIAGYGMSSA-N
XLogP2.75
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421798) is 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4CC[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is IPVHYPMVJBBJGY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-26-10-22-19-17(26)20(28)27(11-23-19)9-16-24-18(25-29-16)14-3-2-13(8-14)12-4-6-15(21)7-5-12/h4-7,10-11,13-14H,2-3,8-9H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 394.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R,3R)-3-(4-fluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).