About 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66921968) has the molecular formula C33H26F3N7O2
and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 66921968 |
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| Molecular Formula | C33H26F3N7O2 |
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| Molecular Weight | 609.61 g/mol |
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| Exact Mass | 609.21 |
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| IUPAC Name | 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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| SMILES | COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(-c2cnn(C)c2)c1 |
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| InChI | InChI=1S/C33H26F3N7O2/c1-18-7-8-20(31(44)41-24-6-4-5-23(14-24)33(34,35)36)11-25(18)26-12-21-15-39-32(37)42-29(21)28(30(26)45-3)19-9-10-38-27(13-19)22-16-40-43(2)17-22/h4-17H,1-3H3,(H,41,44)(H2,37,39,42) |
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| InChIKey | VEVIDGOTVOUDMU-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 120.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.61 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66921968) is 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(-c2cnn(C)c2)c1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VEVIDGOTVOUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N7O2/c1-18-7-8-20(31(44)41-24-6-4-5-23(14-24)33(34,35)36)11-25(18)26-12-21-15-39-32(37)42-29(21)28(30(26)45-3)19-9-10-38-27(13-19)22-16-40-43(2)17-22/h4-17H,1-3H3,(H,41,44)(H2,37,39,42).
What are the key properties of 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 609.61 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66921968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).