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

C30H36Cl2N6O4 — CID 146241161

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241161) has the molecular formula C30H36Cl2N6O4 and a molecular weight of 615.56 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146241161
• Molecular Formula: C30H36Cl2N6O4
• Molecular Weight: 615.56 g/mol
• Exact Mass: 614.22
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: C[C@@H](O)CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C30H36Cl2N6O4/c1-20(39)18-37-6-8-38(9-7-37)30-33-16-26(17-34-30)42-28-11-22(19-36-4-2-21(3-5-36)12-29(40)41)10-27(35-28)23-13-24(31)15-25(32)14-23/h10-11,13-17,20-21,39H,2-9,12,18-19H2,1H3,(H,40,41)/t20-/m1/s1
• InChIKey: BUVTTYFXRWVEJU-HXUWFJFHSA-N
• XLogP: 4.83
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	4.83
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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241161) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is C[C@@H](O)CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

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

The InChIKey is BUVTTYFXRWVEJU-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36Cl2N6O4/c1-20(39)18-37-6-8-38(9-7-37)30-33-16-26(17-34-30)42-28-11-22(19-36-4-2-21(3-5-36)12-29(40)41)10-27(35-28)23-13-24(31)15-25(32)14-23/h10-11,13-17,20-21,39H,2-9,12,18-19H2,1H3,(H,40,41)/t20-/m1/s1.

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 615.56 g/mol, XLogP of 4.83, 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-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).