About 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57480975) has the molecular formula C27H35FN6O3
and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)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-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one |
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| PubChem CID | 57480975 |
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| Molecular Formula | C27H35FN6O3 |
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| Molecular Weight | 510.61 g/mol |
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| Exact Mass | 510.28 |
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| IUPAC Name | 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one |
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| SMILES | CCOc1ccc([C@H]2CCCN2c2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F |
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| InChI | InChI=1S/C27H35FN6O3/c1-5-37-23-9-8-19(15-21(23)28)22-7-6-10-33(22)25-20-16-34(17(2)3)26(36)24(20)29-27(30-25)32-13-11-31(12-14-32)18(4)35/h8-9,15,17,22H,5-7,10-14,16H2,1-4H3/t22-/m1/s1 |
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| InChIKey | UIFHHYLNNAQITI-JOCHJYFZSA-N |
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| XLogP | 3.39 |
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| TPSA | 82.11 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.61 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)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-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57480975) is 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)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-[(2R)-2-(4-ethoxy-3-fluorophenyl)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-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCOc1ccc([C@H]2CCCN2c2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is UIFHHYLNNAQITI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-5-37-23-9-8-19(15-21(23)28)22-7-6-10-33(22)25-20-16-34(17(2)3)26(36)24(20)29-27(30-25)32-13-11-31(12-14-32)18(4)35/h8-9,15,17,22H,5-7,10-14,16H2,1-4H3/t22-/m1/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 510.61 g/mol, XLogP of 3.39, 6 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)-4-[(2R)-2-(4-ethoxy-3-fluorophenyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57480975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).