About [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone
[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 110096682) has the molecular formula C25H39N9O
and a molecular weight of 481.65 g/mol. Its IUPAC name is [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone |
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| PubChem CID | 110096682 |
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| Molecular Formula | C25H39N9O |
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| Molecular Weight | 481.65 g/mol |
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| Exact Mass | 481.33 |
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| IUPAC Name | [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone |
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| SMILES | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)C4CCNCC4)CC3)n2)n[nH]1 |
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| InChI | InChI=1S/C25H39N9O/c1-18-15-23(31-30-18)28-22-17-24(33-13-11-32(2)12-14-33)29-21(27-22)16-19-5-9-34(10-6-19)25(35)20-3-7-26-8-4-20/h15,17,19-20,26H,3-14,16H2,1-2H3,(H2,27,28,29,30,31) |
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| InChIKey | UAZUHVZAKXHXCQ-UHFFFAOYSA-N |
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| XLogP | 1.78 |
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| TPSA | 105.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 481.65 |
| LogP ≤ 5 | 1.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone (CID 110096682) is [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)C4CCNCC4)CC3)n2)n[nH]1.
What is the InChIKey of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is UAZUHVZAKXHXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9O/c1-18-15-23(31-30-18)28-22-17-24(33-13-11-32(2)12-14-33)29-21(27-22)16-19-5-9-34(10-6-19)25(35)20-3-7-26-8-4-20/h15,17,19-20,26H,3-14,16H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone?
[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 481.65 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 110096682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).