Ethyl 4-[[5-chloro-4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C₂₅H₂₈Cl₂N₆O₄ — CID 70701875

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
• PubChem CID: 70701875
• Molecular Formula: C₂₅H₂₈Cl₂N₆O₄
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.15
• 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
• SMILES: CCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)CC1
• 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
• InChIKey: YMTRIIDPSLYYSW-OAQYLSRUSA-N
• XLogP: 4.27
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 70701875 — identifiers, structure, computed properties (public domain)

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