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

C31H31ClFN7O3 — CID 137133821

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

3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137133821) has the molecular formula C31H31ClFN7O3 and a molecular weight of 604.09 g/mol. Its IUPAC name is 3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137133821
• Molecular Formula: C31H31ClFN7O3
• Molecular Weight: 604.09 g/mol
• Exact Mass: 603.22
• IUPAC Name: 3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4F)c32)CC1
• InChI: InChI=1S/C31H31ClFN7O3/c1-18-10-12-19(13-11-18)16-40-26-25(21-8-5-9-22(32)24(21)33)34-28(29-37-31(41)43-38-29)35-27(26)36-30(40)39-14-15-42-17-23(39)20-6-3-2-4-7-20/h2-9,18-19,23H,10-17H2,1H3,(H,37,38,41)
• InChIKey: XCILUJUNKRQDNG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 114.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.09
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137133821) is 3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4F)c32)CC1.

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

The InChIKey is XCILUJUNKRQDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O3/c1-18-10-12-19(13-11-18)16-40-26-25(21-8-5-9-22(32)24(21)33)34-28(29-37-31(41)43-38-29)35-27(26)36-30(40)39-14-15-42-17-23(39)20-6-3-2-4-7-20/h2-9,18-19,23H,10-17H2,1H3,(H,37,38,41).

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

3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 604.09 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137133821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).