About 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine
1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146171810) has the molecular formula C24H24F3N7O
and a molecular weight of 483.50 g/mol. Its IUPAC name is 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine |
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| PubChem CID | 146171810 |
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| Molecular Formula | C24H24F3N7O |
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| Molecular Weight | 483.50 g/mol |
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| Exact Mass | 483.20 |
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| IUPAC Name | 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine |
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| SMILES | Nc1nc(OCc2ccnc(C(F)(F)F)c2)nc2c1cnn2Cc1ccc(CN2CCCC2)cc1 |
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| InChI | InChI=1S/C24H24F3N7O/c25-24(26,27)20-11-18(7-8-29-20)15-35-23-31-21(28)19-12-30-34(22(19)32-23)14-17-5-3-16(4-6-17)13-33-9-1-2-10-33/h3-8,11-12H,1-2,9-10,13-15H2,(H2,28,31,32) |
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| InChIKey | RWIMEAICDGZZRR-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 94.98 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 | 35 |
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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 | 483.50 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146171810) is 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1nc(OCc2ccnc(C(F)(F)F)c2)nc2c1cnn2Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RWIMEAICDGZZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O/c25-24(26,27)20-11-18(7-8-29-20)15-35-23-31-21(28)19-12-30-34(22(19)32-23)14-17-5-3-16(4-6-17)13-33-9-1-2-10-33/h3-8,11-12H,1-2,9-10,13-15H2,(H2,28,31,32).
What are the key properties of 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 483.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146171810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).