About ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 70701875) has the molecular formula C25H28Cl2N6O4
and a molecular weight of 547.44 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 70701875 |
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| Molecular Formula | C25H28Cl2N6O4 |
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| Molecular Weight | 547.44 g/mol |
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| Exact Mass | 546.15 |
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| IUPAC Name | ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| SMILES | CCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)CC1 |
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| InChI | InChI=1S/C25H28Cl2N6O4/c1-2-37-25(36)33-8-6-18(7-9-33)30-24-29-13-19(27)22(32-24)16-11-20(28-12-16)23(35)31-21(14-34)15-4-3-5-17(26)10-15/h3-5,10-13,18,21,28,34H,2,6-9,14H2,1H3,(H,31,35)(H,29,30,32)/t21-/m1/s1 |
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| InChIKey | YMTRIIDPSLYYSW-OAQYLSRUSA-N |
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| XLogP | 4.27 |
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| TPSA | 132.47 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.44 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 70701875) is ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)CC1.
What is the InChIKey of ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is YMTRIIDPSLYYSW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28Cl2N6O4/c1-2-37-25(36)33-8-6-18(7-9-33)30-24-29-13-19(27)22(32-24)16-11-20(28-12-16)23(35)31-21(14-34)15-4-3-5-17(26)10-15/h3-5,10-13,18,21,28,34H,2,6-9,14H2,1H3,(H,31,35)(H,29,30,32)/t21-/m1/s1.
What are the key properties of ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 547.44 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70701875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).