About (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-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-benzyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 57499923) has the molecular formula C28H37N7O3
and a molecular weight of 519.65 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-benzyl-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-benzyl-N-methylpyrrolidine-2-carboxamide |
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| PubChem CID | 57499923 |
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| Molecular Formula | C28H37N7O3 |
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| Molecular Weight | 519.65 g/mol |
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| Exact Mass | 519.30 |
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| IUPAC Name | (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-N-methylpyrrolidine-2-carboxamide |
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| SMILES | CC(=O)N1CCN(c2nc3c(c(N4CCC[C@@H]4C(=O)N(C)Cc4ccccc4)n2)CN(C(C)C)C3=O)CC1 |
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| InChI | InChI=1S/C28H37N7O3/c1-19(2)35-18-22-24(27(35)38)29-28(33-15-13-32(14-16-33)20(3)36)30-25(22)34-12-8-11-23(34)26(37)31(4)17-21-9-6-5-7-10-21/h5-7,9-10,19,23H,8,11-18H2,1-4H3/t23-/m1/s1 |
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| InChIKey | WPVJLHXDQQSUFD-HSZRJFAPSA-N |
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| XLogP | 2.14 |
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| TPSA | 93.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.65 |
| LogP ≤ 5 | 2.14 |
| 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-benzyl-N-methylpyrrolidine-2-carboxamide with MolForge
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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-benzyl-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-benzyl-N-methylpyrrolidine-2-carboxamide (CID 57499923) is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-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-benzyl-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-benzyl-N-methylpyrrolidine-2-carboxamide is CC(=O)N1CCN(c2nc3c(c(N4CCC[C@@H]4C(=O)N(C)Cc4ccccc4)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-benzyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is WPVJLHXDQQSUFD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-19(2)35-18-22-24(27(35)38)29-28(33-15-13-32(14-16-33)20(3)36)30-25(22)34-12-8-11-23(34)26(37)31(4)17-21-9-6-5-7-10-21/h5-7,9-10,19,23H,8,11-18H2,1-4H3/t23-/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-benzyl-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-benzyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 2.14, 6 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-benzyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57499923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).