About 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine
6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 146188076) has the molecular formula C25H24BrF3N6O
and a molecular weight of 561.41 g/mol. Its IUPAC name is 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 146188076 |
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| Molecular Formula | C25H24BrF3N6O |
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| Molecular Weight | 561.41 g/mol |
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| Exact Mass | 560.11 |
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| IUPAC Name | 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine |
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| SMILES | Nc1nc(OCc2ccc(C(F)(F)F)nc2)nc2c1cc(Br)n2Cc1ccc(CN2CCCC2)cc1 |
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| InChI | InChI=1S/C25H24BrF3N6O/c26-21-11-19-22(30)32-24(36-15-18-7-8-20(31-12-18)25(27,28)29)33-23(19)35(21)14-17-5-3-16(4-6-17)13-34-9-1-2-10-34/h3-8,11-12H,1-2,9-10,13-15H2,(H2,30,32,33) |
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| InChIKey | WKZZIROTFNZXJM-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 82.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.41 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine (CID 146188076) is 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1nc(OCc2ccc(C(F)(F)F)nc2)nc2c1cc(Br)n2Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WKZZIROTFNZXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N6O/c26-21-11-19-22(30)32-24(36-15-18-7-8-20(31-12-18)25(27,28)29)33-23(19)35(21)14-17-5-3-16(4-6-17)13-34-9-1-2-10-34/h3-8,11-12H,1-2,9-10,13-15H2,(H2,30,32,33).
What are the key properties of 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine?
6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 561.41 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146188076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).