About [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 71233695) has the molecular formula C29H34N8O
and a molecular weight of 510.65 g/mol. Its IUPAC name is [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.
Molecular Properties
| Compound Name | [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone |
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| PubChem CID | 71233695 |
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| Molecular Formula | C29H34N8O |
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| Molecular Weight | 510.65 g/mol |
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| Exact Mass | 510.29 |
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| IUPAC Name | [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone |
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| SMILES | CN1CCC(CN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 |
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| InChI | InChI=1S/C29H34N8O/c1-35-12-8-21(9-13-35)20-36-14-16-37(17-15-36)28(38)27-19-22-18-23(5-6-24(22)33-27)32-29-31-11-7-26(34-29)25-4-2-3-10-30-25/h2-7,10-11,18-19,21,33H,8-9,12-17,20H2,1H3,(H,31,32,34) |
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| InChIKey | SWGUHMRLTKLIMS-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 93.28 Ų |
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| H-Bond Donors | 2 |
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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 | 510.65 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The IUPAC name of [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 71233695) is [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.
What is the SMILES notation for [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The canonical SMILES for [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is CN1CCC(CN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1.
What is the InChIKey of [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The InChIKey is SWGUHMRLTKLIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-35-12-8-21(9-13-35)20-36-14-16-37(17-15-36)28(38)27-19-22-18-23(5-6-24(22)33-27)32-29-31-11-7-26(34-29)25-4-2-3-10-30-25/h2-7,10-11,18-19,21,33H,8-9,12-17,20H2,1H3,(H,31,32,34).
What are the key properties of [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 510.65 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).