About N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide
N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 130203598) has the molecular formula C27H20ClFN6O2
and a molecular weight of 514.95 g/mol. Its IUPAC name is N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide |
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| PubChem CID | 130203598 |
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| Molecular Formula | C27H20ClFN6O2 |
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| Molecular Weight | 514.95 g/mol |
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| Exact Mass | 514.13 |
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| IUPAC Name | N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(-n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)c1 |
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| InChI | InChI=1S/C27H20ClFN6O2/c1-2-23(36)33-19-7-4-8-20(13-19)35-27-24(26(30)31-15-32-27)25(34-35)17-9-10-22(21(28)12-17)37-14-16-5-3-6-18(29)11-16/h2-13,15H,1,14H2,(H,33,36)(H2,30,31,32) |
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| InChIKey | LCMNFVLLOYGYMM-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 107.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.95 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 130203598) is N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is LCMNFVLLOYGYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O2/c1-2-23(36)33-19-7-4-8-20(13-19)35-27-24(26(30)31-15-32-27)25(34-35)17-9-10-22(21(28)12-17)37-14-16-5-3-6-18(29)11-16/h2-13,15H,1,14H2,(H,33,36)(H2,30,31,32).
What are the key properties of N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 514.95 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 130203598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).