About 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 25000751) has the molecular formula C32H26FN5O4
and a molecular weight of 563.59 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid |
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| PubChem CID | 25000751 |
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| Molecular Formula | C32H26FN5O4 |
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| Molecular Weight | 563.59 g/mol |
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| Exact Mass | 563.20 |
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| IUPAC Name | 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid |
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| SMILES | COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cccn4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O |
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| InChI | InChI=1S/C32H26FN5O4/c1-38-13-5-7-25(38)18-9-11-21-23(14-18)30(28-24(33)6-4-8-26(28)41-2)34-16-19-17-35-32(37-29(19)21)36-20-10-12-22(31(39)40)27(15-20)42-3/h4-15,17H,16H2,1-3H3,(H,39,40)(H,35,36,37) |
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| InChIKey | SRFVRJILPIASPG-UHFFFAOYSA-N |
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| XLogP | 6.10 |
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| TPSA | 110.86 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 | 563.59 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 25000751) is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cccn4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.
What is the InChIKey of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The InChIKey is SRFVRJILPIASPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O4/c1-38-13-5-7-25(38)18-9-11-21-23(14-18)30(28-24(33)6-4-8-26(28)41-2)34-16-19-17-35-32(37-29(19)21)36-20-10-12-22(31(39)40)27(15-20)42-3/h4-15,17H,16H2,1-3H3,(H,39,40)(H,35,36,37).
What are the key properties of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 563.59 g/mol, XLogP of 6.10, 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-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 25000751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).