About [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
[4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 122520615) has the molecular formula C29H30FN7O3
and a molecular weight of 543.60 g/mol. Its IUPAC name is [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 122520615 |
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| Molecular Formula | C29H30FN7O3 |
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| Molecular Weight | 543.60 g/mol |
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| Exact Mass | 543.24 |
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| IUPAC Name | [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3C(=O)N3CCC3)ccc2[nH]1 |
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| InChI | InChI=1S/C29H30FN7O3/c1-18-16-21-22(33-18)8-9-23(25(21)30)40-27-24(29(39)36-10-3-11-36)26(31-17-32-27)34-20-6-4-19(5-7-20)28(38)37-14-12-35(2)13-15-37/h4-9,16-17,33H,3,10-15H2,1-2H3,(H,31,32,34) |
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| InChIKey | SENFMRDHMGKPED-UHFFFAOYSA-N |
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| XLogP | 4.17 |
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| TPSA | 106.69 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.60 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 122520615) is [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3C(=O)N3CCC3)ccc2[nH]1.
What is the InChIKey of [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is SENFMRDHMGKPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-18-16-21-22(33-18)8-9-23(25(21)30)40-27-24(29(39)36-10-3-11-36)26(31-17-32-27)34-20-6-4-19(5-7-20)28(38)37-14-12-35(2)13-15-37/h4-9,16-17,33H,3,10-15H2,1-2H3,(H,31,32,34).
What are the key properties of [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 543.60 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(azetidine-1-carbonyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 122520615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).