About [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone
[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 122519330) has the molecular formula C29H31F2N7O3
and a molecular weight of 563.61 g/mol. Its IUPAC name is [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 122519330 |
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| Molecular Formula | C29H31F2N7O3 |
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| Molecular Weight | 563.61 g/mol |
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| Exact Mass | 563.25 |
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| IUPAC Name | [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone |
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| SMILES | Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C(=O)N3CCOCC3)cc(F)c2[nH]1 |
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| InChI | InChI=1S/C29H31F2N7O3/c1-18-15-21-25(31)23(16-22(30)26(21)34-18)41-28-24(29(39)38-11-13-40-14-12-38)27(32-17-33-28)35-19-3-5-20(6-4-19)37-9-7-36(2)8-10-37/h3-6,15-17,34H,7-14H2,1-2H3,(H,32,33,35) |
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| InChIKey | DPNYSYKTUKIBHD-UHFFFAOYSA-N |
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| XLogP | 4.30 |
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| TPSA | 98.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.61 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 122519330) is [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C(=O)N3CCOCC3)cc(F)c2[nH]1.
What is the InChIKey of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is DPNYSYKTUKIBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O3/c1-18-15-21-25(31)23(16-22(30)26(21)34-18)41-28-24(29(39)38-11-13-40-14-12-38)27(32-17-33-28)35-19-3-5-20(6-4-19)37-9-7-36(2)8-10-37/h3-6,15-17,34H,7-14H2,1-2H3,(H,32,33,35).
What are the key properties of [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone?
[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 563.61 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122519330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).