About [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate
[2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 25123892) has the molecular formula C32H24Cl2N6O4
and a molecular weight of 627.49 g/mol. Its IUPAC name is [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate.
Molecular Properties
| Compound Name | [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate |
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| PubChem CID | 25123892 |
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| Molecular Formula | C32H24Cl2N6O4 |
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| Molecular Weight | 627.49 g/mol |
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| Exact Mass | 626.12 |
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| IUPAC Name | [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate |
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| SMILES | Cc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C32H24Cl2N6O4/c1-19-7-10-23(16-27(19)40-32-36-15-13-26(39-32)21-4-3-14-35-17-21)38-30(42)20-8-11-22(12-9-20)37-28(41)18-44-31(43)29-24(33)5-2-6-25(29)34/h2-17H,18H2,1H3,(H,37,41)(H,38,42)(H,36,39,40) |
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| InChIKey | QXWFRDMZAIYADC-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 135.20 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 627.49 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate (CID 25123892) is [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate is Cc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is QXWFRDMZAIYADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N6O4/c1-19-7-10-23(16-27(19)40-32-36-15-13-26(39-32)21-4-3-14-35-17-21)38-30(42)20-8-11-22(12-9-20)37-28(41)18-44-31(43)29-24(33)5-2-6-25(29)34/h2-17H,18H2,1H3,(H,37,41)(H,38,42)(H,36,39,40).
What are the key properties of [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate?
[2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 627.49 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]anilino]-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 25123892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).