About 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide
5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 67532729) has the molecular formula C28H27F3N6O4
and a molecular weight of 568.56 g/mol. Its IUPAC name is 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
Molecular Properties
| Compound Name | 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide |
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| PubChem CID | 67532729 |
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| Molecular Formula | C28H27F3N6O4 |
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| Molecular Weight | 568.56 g/mol |
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| Exact Mass | 568.20 |
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| IUPAC Name | 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide |
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| SMILES | CC(C)(C(N)=O)c1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)ncn1 |
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| InChI | InChI=1S/C28H27F3N6O4/c1-27(2,25(32)38)23-15-24(34-16-33-23)41-19-4-6-21-17(13-19)7-8-37(21)26(39)35-18-3-5-22(20(14-18)28(29,30)31)36-9-11-40-12-10-36/h3-8,13-16H,9-12H2,1-2H3,(H2,32,38)(H,35,39) |
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| InChIKey | QOROISQKUCOIOT-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 124.60 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 | 568.56 |
| LogP ≤ 5 | 4.92 |
| 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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Frequently Asked Questions
What is the IUPAC name of 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 67532729) is 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(C)(C(N)=O)c1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is QOROISQKUCOIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-27(2,25(32)38)23-15-24(34-16-33-23)41-19-4-6-21-17(13-19)7-8-37(21)26(39)35-18-3-5-22(20(14-18)28(29,30)31)36-9-11-40-12-10-36/h3-8,13-16H,9-12H2,1-2H3,(H2,32,38)(H,35,39).
What are the key properties of 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 568.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-amino-2-methyl-1-oxopropan-2-yl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 67532729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).