About N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide
N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 155545018) has the molecular formula C30H29ClFN7O2
and a molecular weight of 574.06 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide |
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| PubChem CID | 155545018 |
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| Molecular Formula | C30H29ClFN7O2 |
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| Molecular Weight | 574.06 g/mol |
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| Exact Mass | 573.21 |
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| IUPAC Name | N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide |
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| SMILES | CN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1 |
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| InChI | InChI=1S/C30H29ClFN7O2/c1-39-16-14-23(15-17-39)35-28(40)19-8-12-22(13-9-19)36-30-33-18-25(32)27(38-30)34-21-10-6-20(7-11-21)29(41)37-26-5-3-2-4-24(26)31/h2-13,18,23H,14-17H2,1H3,(H,35,40)(H,37,41)(H2,33,34,36,38) |
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| InChIKey | SDEWZAPYGJGVJM-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 111.28 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.06 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide (CID 155545018) is N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide is CN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1.
What is the InChIKey of N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is SDEWZAPYGJGVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O2/c1-39-16-14-23(15-17-39)35-28(40)19-8-12-22(13-9-19)36-30-33-18-25(32)27(38-30)34-21-10-6-20(7-11-21)29(41)37-26-5-3-2-4-24(26)31/h2-13,18,23H,14-17H2,1H3,(H,35,40)(H,37,41)(H2,33,34,36,38).
What are the key properties of N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide?
N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 574.06 g/mol, XLogP of 5.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 155545018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).