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

C29H30ClF2N7O3 — CID 134819710

About 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-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-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819710) has the molecular formula C29H30ClF2N7O3 and a molecular weight of 598.05 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-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-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819710
• Molecular Formula: C29H30ClF2N7O3
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.21
• IUPAC Name: 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: COC(C)(c1c(F)cccc1F)c1nc2nc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C29H30ClF2N7O3/c1-15-7-9-16(10-8-15)14-39-23-22(17-11-18(30)13-33-12-17)34-25(26-37-28(40)42-38-26)35-24(23)36-27(39)29(2,41-3)21-19(31)5-4-6-20(21)32/h4-6,11-13,15-16,26,38H,7-10,14H2,1-3H3,(H,37,40)
• InChIKey: UFDIAMIEQMLUCC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-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-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819710) is 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-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-methoxyethyl]-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-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is COC(C)(c1c(F)cccc1F)c1nc2nc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.

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

The InChIKey is UFDIAMIEQMLUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N7O3/c1-15-7-9-16(10-8-15)14-39-23-22(17-11-18(30)13-33-12-17)34-25(26-37-28(40)42-38-26)35-24(23)36-27(39)29(2,41-3)21-19(31)5-4-6-20(21)32/h4-6,11-13,15-16,26,38H,7-10,14H2,1-3H3,(H,37,40).

What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-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-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 598.05 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).