About [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
[5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71233638) has the molecular formula C29H35N7O3
and a molecular weight of 529.65 g/mol. Its IUPAC name is [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 71233638 |
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| Molecular Formula | C29H35N7O3 |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.28 |
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| IUPAC Name | [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CC(O)CCC(C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 |
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| InChI | InChI=1S/C29H35N7O3/c1-19(37)4-5-20(2)39-23-8-10-30-26(18-23)25-9-11-31-29(34-25)32-22-6-7-24-21(16-22)17-27(33-24)28(38)36-14-12-35(3)13-15-36/h6-11,16-20,33,37H,4-5,12-15H2,1-3H3,(H,31,32,34) |
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| InChIKey | ZZZLCIAIOYKCRY-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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| TPSA | 119.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.65 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71233638) is [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CC(O)CCC(C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.
What is the InChIKey of [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZZZLCIAIOYKCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19(37)4-5-20(2)39-23-8-10-30-26(18-23)25-9-11-31-29(34-25)32-22-6-7-24-21(16-22)17-27(33-24)28(38)36-14-12-35(3)13-15-36/h6-11,16-20,33,37H,4-5,12-15H2,1-3H3,(H,31,32,34).
What are the key properties of [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 529.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-(5-hydroxyhexan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71233638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).