5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C30H31ClFN7O2 — CID 123652179

About 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 123652179) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 123652179
• Molecular Formula: C30H31ClFN7O2
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.22
• IUPAC Name: 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
• SMILES: CCC(Nc1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1)c1cccc(F)c1
• InChI: InChI=1S/C30H31ClFN7O2/c1-3-23(19-6-5-9-22(32)15-19)33-29-36-26-25(39(29)16-18-12-10-17(2)11-13-18)24(20-7-4-8-21(31)14-20)34-27(35-26)28-37-38-30(40)41-28/h4-9,14-15,17-18,23H,3,10-13,16H2,1-2H3,(H,38,40)(H,33,34,35,36)
• InChIKey: UMLXMGHKDFODSJ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 123652179) is 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CCC(Nc1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1)c1cccc(F)c1.

What is the InChIKey of 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?

The InChIKey is UMLXMGHKDFODSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-3-23(19-6-5-9-22(32)15-19)33-29-36-26-25(39(29)16-18-12-10-17(2)11-13-18)24(20-7-4-8-21(31)14-20)34-27(35-26)28-37-38-30(40)41-28/h4-9,14-15,17-18,23H,3,10-13,16H2,1-2H3,(H,38,40)(H,33,34,35,36).

What are the key properties of 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?

5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 576.08 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-chlorophenyl)-8-[1-(3-fluorophenyl)propylamino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 123652179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).