2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C31H36Cl2N6O3 — CID 146251882

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146251882) has the molecular formula C31H36Cl2N6O3 and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-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-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146251882
• Molecular Formula: C31H36Cl2N6O3
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.22
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CN1CC2CCN(c3ncc(Oc4cc(CN5CCC(CC(=O)O)CC5)cc(-c5cc(Cl)cc(Cl)c5)n4)cn3)CC1C2
• InChI: InChI=1S/C31H36Cl2N6O3/c1-37-17-21-4-7-39(19-26(37)8-21)31-34-15-27(16-35-31)42-29-10-22(18-38-5-2-20(3-6-38)11-30(40)41)9-28(36-29)23-12-24(32)14-25(33)13-23/h9-10,12-16,20-21,26H,2-8,11,17-19H2,1H3,(H,40,41)
• InChIKey: LEYBTJZFXYYRNK-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-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-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146251882) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-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-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-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-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1CC2CCN(c3ncc(Oc4cc(CN5CCC(CC(=O)O)CC5)cc(-c5cc(Cl)cc(Cl)c5)n4)cn3)CC1C2.

What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is LEYBTJZFXYYRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N6O3/c1-37-17-21-4-7-39(19-26(37)8-21)31-34-15-27(16-35-31)42-29-10-22(18-38-5-2-20(3-6-38)11-30(40)41)9-28(36-29)23-12-24(32)14-25(33)13-23/h9-10,12-16,20-21,26H,2-8,11,17-19H2,1H3,(H,40,41).

What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 611.57 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146251882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).