2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C29H32I2N6O3 — CID 174180927

About 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 174180927) has the molecular formula C29H32I2N6O3 and a molecular weight of 766.42 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 174180927
• Molecular Formula: C29H32I2N6O3
• Molecular Weight: 766.42 g/mol
• Exact Mass: 766.06
• IUPAC Name: 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CN1C2CC1CN(c1ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(I)cc(I)c4)n3)cn1)C2
• InChI: InChI=1S/C29H32I2N6O3/c1-35-23-12-24(35)17-37(16-23)29-32-13-25(14-33-29)40-27-7-19(15-36-4-2-18(3-5-36)8-28(38)39)6-26(34-27)20-9-21(30)11-22(31)10-20/h6-7,9-11,13-14,18,23-24H,2-5,8,12,15-17H2,1H3,(H,38,39)
• InChIKey: NLAKJHSVUFYOKY-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.42
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 174180927) is 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-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-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1C2CC1CN(c1ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(I)cc(I)c4)n3)cn1)C2.

What is the InChIKey of 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is NLAKJHSVUFYOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32I2N6O3/c1-35-23-12-24(35)17-37(16-23)29-32-13-25(14-33-29)40-27-7-19(15-36-4-2-18(3-5-36)8-28(38)39)6-26(34-27)20-9-21(30)11-22(31)10-20/h6-7,9-11,13-14,18,23-24H,2-5,8,12,15-17H2,1H3,(H,38,39).

What are the key properties of 2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-(3,5-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 766.42 g/mol, XLogP of 5.12, 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-diiodophenyl)-6-[2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 174180927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).