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

C25H33N7O2 — CID 57499987

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

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57499987) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
• PubChem CID: 57499987
• Molecular Formula: C25H33N7O2
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.27
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
• SMILES: CC(=O)N1CCN(c2nc3c(c(N4CCCC4Cc4ccccn4)n2)CN(C(C)C)C3=O)CC1
• InChI: InChI=1S/C25H33N7O2/c1-17(2)32-16-21-22(24(32)34)27-25(30-13-11-29(12-14-30)18(3)33)28-23(21)31-10-6-8-20(31)15-19-7-4-5-9-26-19/h4-5,7,9,17,20H,6,8,10-16H2,1-3H3
• InChIKey: ZRBBCVBGOWKAGP-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 85.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57499987) is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

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

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N4CCCC4Cc4ccccn4)n2)CN(C(C)C)C3=O)CC1.

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

The InChIKey is ZRBBCVBGOWKAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-17(2)32-16-21-22(24(32)34)27-25(30-13-11-29(12-14-30)18(3)33)28-23(21)31-10-6-8-20(31)15-19-7-4-5-9-26-19/h4-5,7,9,17,20H,6,8,10-16H2,1-3H3.

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

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 463.59 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57499987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).