4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid

C27H31Cl2N7O4 — CID 146241381

About 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146241381) has the molecular formula C27H31Cl2N7O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 146241381
• Molecular Formula: C27H31Cl2N7O4
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.18
• IUPAC Name: 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(c2ncc(Oc3cc(CN4CCN(CCO)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C27H31Cl2N7O4/c28-21-13-20(14-22(29)15-21)24-11-19(18-34-3-1-33(2-4-34)9-10-37)12-25(32-24)40-23-16-30-26(31-17-23)35-5-7-36(8-6-35)27(38)39/h11-17,37H,1-10,18H2,(H,38,39)
• InChIKey: IXKVYQGHIJANJB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 146241381) is 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(Oc3cc(CN4CCN(CCO)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is IXKVYQGHIJANJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N7O4/c28-21-13-20(14-22(29)15-21)24-11-19(18-34-3-1-33(2-4-34)9-10-37)12-25(32-24)40-23-16-30-26(31-17-23)35-5-7-36(8-6-35)27(38)39/h11-17,37H,1-10,18H2,(H,38,39).

What are the key properties of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid?

4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 588.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146241381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).