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

C26H33ClN6O2 — CID 25122219

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

2-(4-acetylpiperazin-1-yl)-4-[2-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25122219) has the molecular formula C26H33ClN6O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[2-[(3-chlorophenyl)methyl]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-chlorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• PubChem CID: 25122219
• Molecular Formula: C26H33ClN6O2
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.24
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-4-[2-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
• SMILES: CC(=O)N1CCN(c2nc3c(c(N4CCCC4Cc4cccc(Cl)c4)n2)CN(C(C)C)C3=O)CC1
• InChI: InChI=1S/C26H33ClN6O2/c1-17(2)33-16-22-23(25(33)35)28-26(31-12-10-30(11-13-31)18(3)34)29-24(22)32-9-5-8-21(32)15-19-6-4-7-20(27)14-19/h4,6-7,14,17,21H,5,8-13,15-16H2,1-3H3
• InChIKey: YDOHNUDSHUGOOA-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 72.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-[(3-chlorophenyl)methyl]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-chlorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25122219) is 2-(4-acetylpiperazin-1-yl)-4-[2-[(3-chlorophenyl)methyl]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-chlorophenyl)methyl]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-chlorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N4CCCC4Cc4cccc(Cl)c4)n2)CN(C(C)C)C3=O)CC1.

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

The InChIKey is YDOHNUDSHUGOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O2/c1-17(2)33-16-22-23(25(33)35)28-26(31-12-10-30(11-13-31)18(3)34)29-24(22)32-9-5-8-21(32)15-19-6-4-7-20(27)14-19/h4,6-7,14,17,21H,5,8-13,15-16H2,1-3H3.

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

2-(4-acetylpiperazin-1-yl)-4-[2-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 497.04 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-4-[2-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25122219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).