3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one

C27H28ClN7O2 — CID 138404113

About 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 138404113) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 138404113
• Molecular Formula: C27H28ClN7O2
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.20
• IUPAC Name: 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2cc(Cc3cccnc3)c3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C27H28ClN7O2/c1-16-4-6-17(7-5-16)14-35-15-20(9-18-3-2-8-29-11-18)23-24(35)22(19-10-21(28)13-30-12-19)31-25(32-23)26-33-27(36)37-34-26/h2-3,8,10-13,15-17,26,34H,4-7,9,14H2,1H3,(H,33,36)
• InChIKey: NJUPTXHNCDACRM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 138404113) is 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2cc(Cc3cccnc3)c3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is NJUPTXHNCDACRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-16-4-6-17(7-5-16)14-35-15-20(9-18-3-2-8-29-11-18)23-24(35)22(19-10-21(28)13-30-12-19)31-25(32-23)26-33-27(36)37-34-26/h2-3,8,10-13,15-17,26,34H,4-7,9,14H2,1H3,(H,33,36).

What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 518.02 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(pyridin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 138404113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).