About [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 134573348) has the molecular formula C28H31FN8O3
and a molecular weight of 546.61 g/mol. Its IUPAC name is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 134573348 |
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| Molecular Formula | C28H31FN8O3 |
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| Molecular Weight | 546.61 g/mol |
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| Exact Mass | 546.25 |
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| IUPAC Name | [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone |
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| SMILES | Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(=O)N3CCOCC3)ccc2[nH]1 |
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| InChI | InChI=1S/C28H31FN8O3/c1-18-15-20-21(33-18)4-5-22(25(20)29)40-27-24(28(38)37-11-13-39-14-12-37)26(31-17-32-27)34-23-6-3-19(16-30-23)36-9-7-35(2)8-10-36/h3-6,15-17,33H,7-14H2,1-2H3,(H,30,31,32,34) |
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| InChIKey | QBMGSDWTNIDNDL-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 111.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 546.61 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 134573348) is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(=O)N3CCOCC3)ccc2[nH]1.
What is the InChIKey of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is QBMGSDWTNIDNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-18-15-20-21(33-18)4-5-22(25(20)29)40-27-24(28(38)37-11-13-39-14-12-37)26(31-17-32-27)34-23-6-3-19(16-30-23)36-9-7-35(2)8-10-36/h3-6,15-17,33H,7-14H2,1-2H3,(H,30,31,32,34).
What are the key properties of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 546.61 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134573348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).