About [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
[5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71233771) has the molecular formula C28H29N9O2
and a molecular weight of 523.60 g/mol. Its IUPAC name is [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 71233771 |
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| Molecular Formula | C28H29N9O2 |
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| Molecular Weight | 523.60 g/mol |
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| Exact Mass | 523.24 |
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| IUPAC Name | [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCc6nccn6C)ccn5)n4)ccc3[nH]2)CC1 |
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| InChI | InChI=1S/C28H29N9O2/c1-35-11-13-37(14-12-35)27(38)25-16-19-15-20(3-4-22(19)33-25)32-28-31-8-6-23(34-28)24-17-21(5-7-29-24)39-18-26-30-9-10-36(26)2/h3-10,15-17,33H,11-14,18H2,1-2H3,(H,31,32,34) |
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| InChIKey | YMBXRVNWPDGQAM-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 117.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 523.60 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71233771) is [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCc6nccn6C)ccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YMBXRVNWPDGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-35-11-13-37(14-12-35)27(38)25-16-19-15-20(3-4-22(19)33-25)32-28-31-8-6-23(34-28)24-17-21(5-7-29-24)39-18-26-30-9-10-36(26)2/h3-10,15-17,33H,11-14,18H2,1-2H3,(H,31,32,34).
What are the key properties of [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 523.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-[(1-methylimidazol-2-yl)methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71233771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).