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

C29H34Cl2N6O4 — CID 146241177

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241177) has the molecular formula C29H34Cl2N6O4 and a molecular weight of 601.54 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146241177
• Molecular Formula: C29H34Cl2N6O4
• Molecular Weight: 601.54 g/mol
• Exact Mass: 600.20
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C29H34Cl2N6O4/c30-23-14-22(15-24(31)16-23)26-11-21(19-36-3-1-20(2-4-36)13-28(39)40)12-27(34-26)41-25-17-32-29(33-18-25)37-7-5-35(6-8-37)9-10-38/h11-12,14-18,20,38H,1-10,13,19H2,(H,39,40)
• InChIKey: XZKGLRKBFXECOM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241177) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is XZKGLRKBFXECOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O4/c30-23-14-22(15-24(31)16-23)26-11-21(19-36-3-1-20(2-4-36)13-28(39)40)12-27(34-26)41-25-17-32-29(33-18-25)37-7-5-35(6-8-37)9-10-38/h11-12,14-18,20,38H,1-10,13,19H2,(H,39,40).

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 601.54 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).