About [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
[4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58885956) has the molecular formula C33H34F3N7O2
and a molecular weight of 617.68 g/mol. Its IUPAC name is [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
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| PubChem CID | 58885956 |
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| Molecular Formula | C33H34F3N7O2 |
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| Molecular Weight | 617.68 g/mol |
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| Exact Mass | 617.27 |
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| IUPAC Name | [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
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| SMILES | Cc1cc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)nc(-c2ccc(C(F)(F)F)cn2)n1 |
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| InChI | InChI=1S/C33H34F3N7O2/c1-21-16-26(41-31(40-21)28-9-8-25(19-38-28)33(34,35)36)20-45-29-17-24(18-39-30(29)37)22-4-6-23(7-5-22)32(44)43-14-10-27(11-15-43)42-12-2-3-13-42/h4-9,16-19,27H,2-3,10-15,20H2,1H3,(H2,37,39) |
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| InChIKey | HEHFCCQGFVUDRE-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 110.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.68 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'} |
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Analyze [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58885956) is [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1cc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)nc(-c2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is HEHFCCQGFVUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-21-16-26(41-31(40-21)28-9-8-25(19-38-28)33(34,35)36)20-45-29-17-24(18-39-30(29)37)22-4-6-23(7-5-22)32(44)43-14-10-27(11-15-43)42-12-2-3-13-42/h4-9,16-19,27H,2-3,10-15,20H2,1H3,(H2,37,39).
What are the key properties of [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 617.68 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58885956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).