About 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide
4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide (PubChem CID 59507827) has the molecular formula C24H30F3N7O4
and a molecular weight of 537.54 g/mol. Its IUPAC name is 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide |
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| PubChem CID | 59507827 |
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| Molecular Formula | C24H30F3N7O4 |
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| Molecular Weight | 537.54 g/mol |
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| Exact Mass | 537.23 |
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| IUPAC Name | 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide |
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| SMILES | Nc1cc(C(F)(F)F)c(-c2cc(N3CCOC(C(=O)NC4CCOCC4)C3)nc(N3CCOCC3)n2)cn1 |
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| InChI | InChI=1S/C24H30F3N7O4/c25-24(26,27)17-11-20(28)29-13-16(17)18-12-21(32-23(31-18)33-3-8-37-9-4-33)34-5-10-38-19(14-34)22(35)30-15-1-6-36-7-2-15/h11-13,15,19H,1-10,14H2,(H2,28,29)(H,30,35) |
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| InChIKey | YBOMDBVWJVFTFI-UHFFFAOYSA-N |
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| XLogP | 1.48 |
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| TPSA | 127.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 537.54 |
| LogP ≤ 5 | 1.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide?
The IUPAC name of 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide (CID 59507827) is 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide.
What is the SMILES notation for 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide?
The canonical SMILES for 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide is Nc1cc(C(F)(F)F)c(-c2cc(N3CCOC(C(=O)NC4CCOCC4)C3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide?
The InChIKey is YBOMDBVWJVFTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O4/c25-24(26,27)17-11-20(28)29-13-16(17)18-12-21(32-23(31-18)33-3-8-37-9-4-33)34-5-10-38-19(14-34)22(35)30-15-1-6-36-7-2-15/h11-13,15,19H,1-10,14H2,(H2,28,29)(H,30,35).
What are the key properties of 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide?
4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-N-(oxan-4-yl)morpholine-2-carboxamide is sourced from PubChem (CID 59507827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).