3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C21H19ClF2N6O2 — CID 136511010

IUPAC3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC[C@@H]1CC[C@@H](Cn2cnc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1(F)F
InChIInChI=1S/C21H19ClF2N6O2/c1-11-5-6-12(8-21(11,23)24)9-30-10-25-17-16(30)15(13-3-2-4-14(22)7-13)26-18(27-17)19-28-20(31)32-29-19/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,28,29,31)/t11-,12-/m1/s1
InChIKeyNWJISXXMCCIBGE-VXGBXAGGSA-N
MW460.87 g/mol
LogP4.56
Rot. Bonds4

About 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136511010) has the molecular formula C21H19ClF2N6O2 and a molecular weight of 460.87 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136511010
Molecular FormulaC21H19ClF2N6O2
Molecular Weight460.87 g/mol
Exact Mass460.12
IUPAC Name3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC[C@@H]1CC[C@@H](Cn2cnc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1(F)F
InChIInChI=1S/C21H19ClF2N6O2/c1-11-5-6-12(8-21(11,23)24)9-30-10-25-17-16(30)15(13-3-2-4-14(22)7-13)26-18(27-17)19-28-20(31)32-29-19/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,28,29,31)/t11-,12-/m1/s1
InChIKeyNWJISXXMCCIBGE-VXGBXAGGSA-N
XLogP4.56
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136511010) is 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C[C@@H]1CC[C@@H](Cn2cnc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1(F)F.
What is the InChIKey of 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NWJISXXMCCIBGE-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H19ClF2N6O2/c1-11-5-6-12(8-21(11,23)24)9-30-10-25-17-16(30)15(13-3-2-4-14(22)7-13)26-18(27-17)19-28-20(31)32-29-19/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,28,29,31)/t11-,12-/m1/s1.
What are the key properties of 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 460.87 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136511010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).