About N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide
N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide (PubChem CID 121404144) has the molecular formula C27H30FN7O2
and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide |
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| PubChem CID | 121404144 |
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| Molecular Formula | C27H30FN7O2 |
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| Molecular Weight | 503.58 g/mol |
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| Exact Mass | 503.24 |
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| IUPAC Name | N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide |
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| SMILES | C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c4ccccc4nn3C)n2)c(OC)cc1CCCN(C)C |
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| InChI | InChI=1S/C27H30FN7O2/c1-17(28)26(36)30-22-16-23(24(37-5)15-18(22)9-8-14-34(2)3)32-27-29-13-12-21(31-27)25-19-10-6-7-11-20(19)33-35(25)4/h6-7,10-13,15-16H,1,8-9,14H2,2-5H3,(H,30,36)(H,29,31,32) |
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| InChIKey | WNBVNABZWFJZSN-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 97.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.58 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide (CID 121404144) is N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(Nc2nccc(-c3c4ccccc4nn3C)n2)c(OC)cc1CCCN(C)C.
What is the InChIKey of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?
The InChIKey is WNBVNABZWFJZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-17(28)26(36)30-22-16-23(24(37-5)15-18(22)9-8-14-34(2)3)32-27-29-13-12-21(31-27)25-19-10-6-7-11-20(19)33-35(25)4/h6-7,10-13,15-16H,1,8-9,14H2,2-5H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?
N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 503.58 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 121404144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).