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 Donors | |
|---|
| 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 |
Analyze (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 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).