About N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide
N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide (PubChem CID 118721852) has the molecular formula C25H27ClN8O3
and a molecular weight of 523.00 g/mol. Its IUPAC name is N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide.
Molecular Properties
| Compound Name | N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide |
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| PubChem CID | 118721852 |
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| Molecular Formula | C25H27ClN8O3 |
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| Molecular Weight | 523.00 g/mol |
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| Exact Mass | 522.19 |
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| IUPAC Name | N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide |
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| SMILES | CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CNC(=O)N3CCCC3)c2)ncc1Cl |
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| InChI | InChI=1S/C25H27ClN8O3/c1-27-23(36)18-9-2-3-10-20(18)32-22-19(26)14-28-24(33-22)31-17-8-6-7-16(13-17)30-21(35)15-29-25(37)34-11-4-5-12-34/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,27,36)(H,29,37)(H,30,35)(H2,28,31,32,33) |
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| InChIKey | WINJVTFORQNSNW-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 140.38 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.00 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide (CID 118721852) is N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide is CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CNC(=O)N3CCCC3)c2)ncc1Cl.
What is the InChIKey of N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide?
The InChIKey is WINJVTFORQNSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-27-23(36)18-9-2-3-10-20(18)32-22-19(26)14-28-24(33-22)31-17-8-6-7-16(13-17)30-21(35)15-29-25(37)34-11-4-5-12-34/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,27,36)(H,29,37)(H,30,35)(H2,28,31,32,33).
What are the key properties of N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide?
N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide has a molecular weight of 523.00 g/mol, XLogP of 3.72, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]anilino]-2-oxoethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118721852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).