About 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 11330213) has the molecular formula C27H31ClFN5O4
and a molecular weight of 544.03 g/mol. Its IUPAC name is 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone.
Molecular Properties
| Compound Name | 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone |
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| PubChem CID | 11330213 |
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| Molecular Formula | C27H31ClFN5O4 |
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| Molecular Weight | 544.03 g/mol |
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| Exact Mass | 543.20 |
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| IUPAC Name | 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone |
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| SMILES | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C(=O)CN2CCC(O)C2)CC1 |
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| InChI | InChI=1S/C27H31ClFN5O4/c1-37-24-11-20-23(30-16-31-27(20)32-22-3-2-18(28)10-21(22)29)12-25(24)38-15-17-4-8-34(9-5-17)26(36)14-33-7-6-19(35)13-33/h2-3,10-12,16-17,19,35H,4-9,13-15H2,1H3,(H,30,31,32) |
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| InChIKey | HCYPMPNKQOOPLW-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 100.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.03 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone (CID 11330213) is 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C(=O)CN2CCC(O)C2)CC1.
What is the InChIKey of 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is HCYPMPNKQOOPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O4/c1-37-24-11-20-23(30-16-31-27(20)32-22-3-2-18(28)10-21(22)29)12-25(24)38-15-17-4-8-34(9-5-17)26(36)14-33-7-6-19(35)13-33/h2-3,10-12,16-17,19,35H,4-9,13-15H2,1H3,(H,30,31,32).
What are the key properties of 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 544.03 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 11330213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).