About [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 89395487) has the molecular formula C24H24IN7O
and a molecular weight of 553.41 g/mol. Its IUPAC name is [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 89395487 |
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| Molecular Formula | C24H24IN7O |
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| Molecular Weight | 553.41 g/mol |
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| Exact Mass | 553.11 |
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| IUPAC Name | [5-[[4-[4-(iodomethyl)-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(CI)ccn5)n4)ccc3[nH]2)CC1 |
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| InChI | InChI=1S/C24H24IN7O/c1-31-8-10-32(11-9-31)23(33)22-14-17-13-18(2-3-19(17)29-22)28-24-27-7-5-20(30-24)21-12-16(15-25)4-6-26-21/h2-7,12-14,29H,8-11,15H2,1H3,(H,27,28,30) |
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| InChIKey | KAENJVMFOWTWQW-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 90.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.41 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 89395487) is [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(CI)ccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KAENJVMFOWTWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN7O/c1-31-8-10-32(11-9-31)23(33)22-14-17-13-18(2-3-19(17)29-22)28-24-27-7-5-20(30-24)21-12-16(15-25)4-6-26-21/h2-7,12-14,29H,8-11,15H2,1H3,(H,27,28,30).
What are the key properties of [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 553.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 89395487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).