2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C27H32N8O3 — CID 57431880

About 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431880) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• PubChem CID: 57431880
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• SMILES: CC(=O)N1CCN(c2nc3c(c(N4CCCC4c4nc(-c5ccccc5)no4)n2)CN(C(C)C)C3=O)CC1
• InChI: InChI=1S/C27H32N8O3/c1-17(2)35-16-20-22(26(35)37)28-27(33-14-12-32(13-15-33)18(3)36)30-24(20)34-11-7-10-21(34)25-29-23(31-38-25)19-8-5-4-6-9-19/h4-6,8-9,17,21H,7,10-16H2,1-3H3
• InChIKey: GTSUOVYHEDSMCV-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 111.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431880) is 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N4CCCC4c4nc(-c5ccccc5)no4)n2)CN(C(C)C)C3=O)CC1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The InChIKey is GTSUOVYHEDSMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-17(2)35-16-20-22(26(35)37)28-27(33-14-12-32(13-15-33)18(3)36)30-24(20)34-11-7-10-21(34)25-29-23(31-38-25)19-8-5-4-6-9-19/h4-6,8-9,17,21H,7,10-16H2,1-3H3.

What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?

2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 516.61 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).