About N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361442) has the molecular formula C24H21ClFN7O2
and a molecular weight of 493.93 g/mol. Its IUPAC name is N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide |
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| PubChem CID | 118361442 |
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| Molecular Formula | C24H21ClFN7O2 |
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| Molecular Weight | 493.93 g/mol |
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| Exact Mass | 493.14 |
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| IUPAC Name | N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1 |
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| InChI | InChI=1S/C24H21ClFN7O2/c1-2-19(34)27-15-5-3-4-14(12-15)21-20-22(25)31-32-23(20)30-24(29-21)28-16-6-7-17(26)18(13-16)33-8-10-35-11-9-33/h2-7,12-13H,1,8-11H2,(H,27,34)(H2,28,29,30,31,32) |
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| InChIKey | AYFQZYSSYJSRCX-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 108.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 493.93 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361442) is N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3n[nH]c(Cl)c23)c1.
What is the InChIKey of N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is AYFQZYSSYJSRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O2/c1-2-19(34)27-15-5-3-4-14(12-15)21-20-22(25)31-32-23(20)30-24(29-21)28-16-6-7-17(26)18(13-16)33-8-10-35-11-9-33/h2-7,12-13H,1,8-11H2,(H,27,34)(H2,28,29,30,31,32).
What are the key properties of N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 493.93 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-chloro-6-(4-fluoro-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).