About [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone
[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71577982) has the molecular formula C21H23ClF3N7O
and a molecular weight of 481.91 g/mol. Its IUPAC name is [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 71577982 |
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| Molecular Formula | C21H23ClF3N7O |
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| Molecular Weight | 481.91 g/mol |
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| Exact Mass | 481.16 |
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| IUPAC Name | [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCN(C)CC2)cn3C)ncc1C(F)(F)F |
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| InChI | InChI=1S/C21H23ClF3N7O/c1-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-17-12(8-15(16)22)13(11-31(17)3)19(33)32-6-4-30(2)5-7-32/h8-11H,4-7H2,1-3H3,(H2,26,27,28,29) |
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| InChIKey | MVUBKUNFMYFDJF-UHFFFAOYSA-N |
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| XLogP | 3.81 |
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| TPSA | 78.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.91 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 71577982) is [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone is CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCN(C)CC2)cn3C)ncc1C(F)(F)F.
What is the InChIKey of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MVUBKUNFMYFDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N7O/c1-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-17-12(8-15(16)22)13(11-31(17)3)19(33)32-6-4-30(2)5-7-32/h8-11H,4-7H2,1-3H3,(H2,26,27,28,29).
What are the key properties of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 481.91 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71577982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).