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

C28H30ClN7O2 — CID 138404112

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

3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(2-pyridin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 138404112) has the molecular formula C28H30ClN7O2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 138404112
• Molecular Formula: C28H30ClN7O2
• Molecular Weight: 532.05 g/mol
• Exact Mass: 531.21
• IUPAC Name: 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(2-pyridin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2cc(CCc3cccnc3)c3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C28H30ClN7O2/c1-17-4-6-19(7-5-17)15-36-16-20(9-8-18-3-2-10-30-12-18)23-25(36)24(21-11-22(29)14-31-13-21)33-26(32-23)27-34-28(37)38-35-27/h2-3,10-14,16-17,19,27,35H,4-9,15H2,1H3,(H,34,37)
• InChIKey: IXBFJGJBYVQGGL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.05
LogP ≤ 5	5.40
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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 138404112) is 3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2cc(CCc3cccnc3)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-(2-pyridin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is IXBFJGJBYVQGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O2/c1-17-4-6-19(7-5-17)15-36-16-20(9-8-18-3-2-10-30-12-18)23-25(36)24(21-11-22(29)14-31-13-21)33-26(32-23)27-34-28(37)38-35-27/h2-3,10-14,16-17,19,27,35H,4-9,15H2,1H3,(H,34,37).

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

3-[4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-(2-pyridin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 532.05 g/mol, XLogP of 5.40, 7 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-(2-pyridin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 138404112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).