ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate

C34H43Cl2N7O4 — CID 146241614

About ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate

ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate (PubChem CID 146241614) has the molecular formula C34H43Cl2N7O4 and a molecular weight of 684.67 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate
• PubChem CID: 146241614
• Molecular Formula: C34H43Cl2N7O4
• Molecular Weight: 684.67 g/mol
• Exact Mass: 683.28
• IUPAC Name: ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1CCN(c2ncc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C34H43Cl2N7O4/c1-4-46-33(45)13-23(2)42-9-11-43(12-10-42)34-38-20-30(21-39-34)47-32-15-26(14-31(40-32)27-16-28(35)18-29(36)17-27)22-41-7-5-25(6-8-41)19-37-24(3)44/h14-18,20-21,23,25H,4-13,19,22H2,1-3H3,(H,37,44)
• InChIKey: JPVYVVOUZFRHTI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 113.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate?

The IUPAC name of ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate (CID 146241614) is ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate.

What is the SMILES notation for ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate?

The canonical SMILES for ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate is CCOC(=O)CC(C)N1CCN(c2ncc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate?

The InChIKey is JPVYVVOUZFRHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl2N7O4/c1-4-46-33(45)13-23(2)42-9-11-43(12-10-42)34-38-20-30(21-39-34)47-32-15-26(14-31(40-32)27-16-28(35)18-29(36)17-27)22-41-7-5-25(6-8-41)19-37-24(3)44/h14-18,20-21,23,25H,4-13,19,22H2,1-3H3,(H,37,44).

What are the key properties of ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate?

ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate has a molecular weight of 684.67 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate is sourced from PubChem (CID 146241614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).