About 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 59758767) has the molecular formula C32H25FN4O4S
and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.
Molecular Properties
| Compound Name | 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid |
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| PubChem CID | 59758767 |
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| Molecular Formula | C32H25FN4O4S |
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| Molecular Weight | 580.64 g/mol |
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| Exact Mass | 580.16 |
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| IUPAC Name | 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid |
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| SMILES | COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cscc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O |
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| InChI | InChI=1S/C32H25FN4O4S/c1-17-15-42-16-24(17)18-7-9-21-23(11-18)30(28-25(33)5-4-6-26(28)40-2)34-13-19-14-35-32(37-29(19)21)36-20-8-10-22(31(38)39)27(12-20)41-3/h4-12,14-16H,13H2,1-3H3,(H,38,39)(H,35,36,37) |
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| InChIKey | BTMPSJZQWXFMIF-UHFFFAOYSA-N |
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| XLogP | 7.13 |
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| TPSA | 105.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.64 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 59758767) is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cscc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.
What is the InChIKey of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The InChIKey is BTMPSJZQWXFMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O4S/c1-17-15-42-16-24(17)18-7-9-21-23(11-18)30(28-25(33)5-4-6-26(28)40-2)34-13-19-14-35-32(37-29(19)21)36-20-8-10-22(31(38)39)27(12-20)41-3/h4-12,14-16H,13H2,1-3H3,(H,38,39)(H,35,36,37).
What are the key properties of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 580.64 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 59758767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).