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

C27H31ClN10O3 — CID 134819540

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

3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819540) has the molecular formula C27H31ClN10O3 and a molecular weight of 579.07 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819540
• Molecular Formula: C27H31ClN10O3
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: Cc1noc(C2CCCN2c2nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)n1
• InChI: InChI=1S/C27H31ClN10O3/c1-14-5-7-16(8-6-14)13-38-21-20(17-10-18(28)12-29-11-17)31-23(24-34-27(39)41-36-24)32-22(21)33-26(38)37-9-3-4-19(37)25-30-15(2)35-40-25/h10-12,14,16,19,24,36H,3-9,13H2,1-2H3,(H,34,39)
• InChIKey: YEKKWCIUUCLFOX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 149.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819540) is 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is Cc1noc(C2CCCN2c2nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)n1.

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

The InChIKey is YEKKWCIUUCLFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN10O3/c1-14-5-7-16(8-6-14)13-38-21-20(17-10-18(28)12-29-11-17)31-23(24-34-27(39)41-36-24)32-22(21)33-26(38)37-9-3-4-19(37)25-30-15(2)35-40-25/h10-12,14,16,19,24,36H,3-9,13H2,1-2H3,(H,34,39).

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

3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 579.07 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).