About 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431896) has the molecular formula C26H35FN6O3
and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one |
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| PubChem CID | 57431896 |
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| Molecular Formula | C26H35FN6O3 |
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| Molecular Weight | 498.60 g/mol |
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| Exact Mass | 498.28 |
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| IUPAC Name | 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one |
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| SMILES | COCC(C)N1Cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2C1=O |
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| InChI | InChI=1S/C26H35FN6O3/c1-17(16-36-5)33-15-21-22(24(33)35)28-25(32-12-10-31(11-13-32)18(2)34)29-23(21)30-26(3,4)14-19-6-8-20(27)9-7-19/h6-9,17H,10-16H2,1-5H3,(H,28,29,30) |
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| InChIKey | AZXQPVSNPOMXBL-UHFFFAOYSA-N |
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| XLogP | 2.71 |
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| TPSA | 90.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.60 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-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-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431896) is 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one is COCC(C)N1Cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2C1=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is AZXQPVSNPOMXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3/c1-17(16-36-5)33-15-21-22(24(33)35)28-25(32-12-10-31(11-13-32)18(2)34)29-23(21)30-26(3,4)14-19-6-8-20(27)9-7-19/h6-9,17H,10-16H2,1-5H3,(H,28,29,30).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 498.60 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).