About (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 24883287) has the molecular formula C25H25ClFN5O4
and a molecular weight of 513.96 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide |
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| PubChem CID | 24883287 |
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| Molecular Formula | C25H25ClFN5O4 |
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| Molecular Weight | 513.96 g/mol |
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| Exact Mass | 513.16 |
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| IUPAC Name | (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide |
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| SMILES | C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC |
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| InChI | InChI=1S/C25H25ClFN5O4/c1-3-22(33)32-9-5-8-20(32)25(34)31-19-12-15-18(13-21(19)36-11-10-35-2)28-14-29-24(15)30-17-7-4-6-16(26)23(17)27/h3-4,6-7,12-14,20H,1,5,8-11H2,2H3,(H,31,34)(H,28,29,30)/t20-/m0/s1 |
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| InChIKey | TXSZGBMOPCXBTP-FQEVSTJZSA-N |
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| XLogP | 4.31 |
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| TPSA | 105.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.96 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 24883287) is (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC.
What is the InChIKey of (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is TXSZGBMOPCXBTP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c1-3-22(33)32-9-5-8-20(32)25(34)31-19-12-15-18(13-21(19)36-11-10-35-2)28-14-29-24(15)30-17-7-4-6-16(26)23(17)27/h3-4,6-7,12-14,20H,1,5,8-11H2,2H3,(H,31,34)(H,28,29,30)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 513.96 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24883287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).