About [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71233807) has the molecular formula C26H29N7O2
and a molecular weight of 471.57 g/mol. Its IUPAC name is [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 71233807 |
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| Molecular Formula | C26H29N7O2 |
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| Molecular Weight | 471.57 g/mol |
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| Exact Mass | 471.24 |
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| IUPAC Name | [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | COCc1ccnc(-c2ccnc(Nc3cc(C)c4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 |
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| InChI | InChI=1S/C26H29N7O2/c1-17-12-20(14-19-15-23(30-24(17)19)25(34)33-10-8-32(2)9-11-33)29-26-28-7-5-21(31-26)22-13-18(16-35-3)4-6-27-22/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,28,29,31) |
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| InChIKey | DXBNPGJQEOOIQC-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 99.27 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 | 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 | 471.57 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71233807) is [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is COCc1ccnc(-c2ccnc(Nc3cc(C)c4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.
What is the InChIKey of [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DXBNPGJQEOOIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-17-12-20(14-19-15-23(30-24(17)19)25(34)33-10-8-32(2)9-11-33)29-26-28-7-5-21(31-26)22-13-18(16-35-3)4-6-27-22/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,28,29,31).
What are the key properties of [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 471.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-7-methyl-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71233807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).