(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide

C27H41N7O3 — CID 57499917

About (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide

(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 57499917) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 57499917
• Molecular Formula: C27H41N7O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.33
• IUPAC Name: (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCN(c2nc3c(c(N4CCC[C@@H]4C(=O)N(C)C4CCCCC4)n2)CN(C(C)C)C3=O)CC1
• InChI: InChI=1S/C27H41N7O3/c1-18(2)34-17-21-23(26(34)37)28-27(32-15-13-31(14-16-32)19(3)35)29-24(21)33-12-8-11-22(33)25(36)30(4)20-9-6-5-7-10-20/h18,20,22H,5-17H2,1-4H3/t22-/m1/s1
• InChIKey: SWVXSGODORMTBH-JOCHJYFZSA-N
• XLogP: 2.27
• TPSA: 93.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide (CID 57499917) is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide is CC(=O)N1CCN(c2nc3c(c(N4CCC[C@@H]4C(=O)N(C)C4CCCCC4)n2)CN(C(C)C)C3=O)CC1.

What is the InChIKey of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide?

The InChIKey is SWVXSGODORMTBH-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H41N7O3/c1-18(2)34-17-21-23(26(34)37)28-27(32-15-13-31(14-16-32)19(3)35)29-24(21)33-12-8-11-22(33)25(36)30(4)20-9-6-5-7-10-20/h18,20,22H,5-17H2,1-4H3/t22-/m1/s1.

What are the key properties of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide?

(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57499917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).