About N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 118131380) has the molecular formula C33H24FN7O4S
and a molecular weight of 633.67 g/mol. Its IUPAC name is N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide |
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| PubChem CID | 118131380 |
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| Molecular Formula | C33H24FN7O4S |
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| Molecular Weight | 633.67 g/mol |
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| Exact Mass | 633.16 |
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| IUPAC Name | N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide |
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| SMILES | CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(NS(=O)(=O)c3ccc(F)cc3)c2)c2c(N)ncnc21 |
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| InChI | InChI=1S/C33H24FN7O4S/c1-19(30-27(20-7-3-2-4-8-20)25-9-5-6-10-26(25)33(42)45-30)41-32-28(31(35)37-18-38-32)29(39-41)21-15-23(17-36-16-21)40-46(43,44)24-13-11-22(34)12-14-24/h2-19,40H,1H3,(H2,35,37,38) |
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| InChIKey | CZVMGBXPALRWLN-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 158.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.67 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 118131380) is N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(NS(=O)(=O)c3ccc(F)cc3)c2)c2c(N)ncnc21.
What is the InChIKey of N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is CZVMGBXPALRWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FN7O4S/c1-19(30-27(20-7-3-2-4-8-20)25-9-5-6-10-26(25)33(42)45-30)41-32-28(31(35)37-18-38-32)29(39-41)21-15-23(17-36-16-21)40-46(43,44)24-13-11-22(34)12-14-24/h2-19,40H,1H3,(H2,35,37,38).
What are the key properties of N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 633.67 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 118131380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).