3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

C30H34Cl2N6O3 — CID 146252005

About 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 146252005) has the molecular formula C30H34Cl2N6O3 and a molecular weight of 597.55 g/mol. Its IUPAC name is 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 146252005
• Molecular Formula: C30H34Cl2N6O3
• Molecular Weight: 597.55 g/mol
• Exact Mass: 596.21
• IUPAC Name: 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: O=C(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC5CC5CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C30H34Cl2N6O3/c31-24-14-23(15-25(32)16-24)27-11-20(19-37-4-1-21-13-22(21)2-5-37)12-28(35-27)41-26-17-33-30(34-18-26)38-9-7-36(8-10-38)6-3-29(39)40/h11-12,14-18,21-22H,1-10,13,19H2,(H,39,40)
• InChIKey: GBTRRZQMPDDIOE-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (CID 146252005) is 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC5CC5CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?

The InChIKey is GBTRRZQMPDDIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6O3/c31-24-14-23(15-25(32)16-24)27-11-20(19-37-4-1-21-13-22(21)2-5-37)12-28(35-27)41-26-17-33-30(34-18-26)38-9-7-36(8-10-38)6-3-29(39)40/h11-12,14-18,21-22H,1-10,13,19H2,(H,39,40).

What are the key properties of 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?

3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 597.55 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[4-(4-azabicyclo[5.1.0]octan-4-ylmethyl)-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146252005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).