3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C28H27ClF3N7O2 — CID 134819703

About 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819703) has the molecular formula C28H27ClF3N7O2 and a molecular weight of 586.02 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819703
• Molecular Formula: C28H27ClF3N7O2
• Molecular Weight: 586.02 g/mol
• Exact Mass: 585.19
• IUPAC Name: 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(C(C)(F)c3c(F)cccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C28H27ClF3N7O2/c1-14-6-8-15(9-7-14)13-39-22-21(16-10-17(29)12-33-11-16)34-24(25-37-27(40)41-38-25)35-23(22)36-26(39)28(2,32)20-18(30)4-3-5-19(20)31/h3-5,10-12,14-15,25,38H,6-9,13H2,1-2H3,(H,37,40)
• InChIKey: VRPHALHDHTUYLS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.02
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819703) is 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)(F)c3c(F)cccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is VRPHALHDHTUYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O2/c1-14-6-8-15(9-7-14)13-39-22-21(16-10-17(29)12-33-11-16)34-24(25-37-27(40)41-38-25)35-23(22)36-26(39)28(2,32)20-18(30)4-3-5-19(20)31/h3-5,10-12,14-15,25,38H,6-9,13H2,1-2H3,(H,37,40).

What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 586.02 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).