2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol

C31H32FN9O — CID 58335792

About 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol (PubChem CID 58335792) has the molecular formula C31H32FN9O and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol
• PubChem CID: 58335792
• Molecular Formula: C31H32FN9O
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol
• SMILES: OCCN1CCN(c2nccc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)n2)CC1
• InChI: InChI=1S/C31H32FN9O/c32-23-5-1-4-22(20-23)27-8-3-13-40(27)30-10-9-29-34-21-28(41(29)37-30)26-7-2-6-24(35-26)25-11-12-33-31(36-25)39-16-14-38(15-17-39)18-19-42/h1-2,4-7,9-12,20-21,27,42H,3,8,13-19H2/t27-/m1/s1
• InChIKey: YMBCEPSZDWSQAE-HHHXNRCGSA-N
• XLogP: 3.84
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol (CID 58335792) is 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2nccc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)n2)CC1.

What is the InChIKey of 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol?

The InChIKey is YMBCEPSZDWSQAE-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32FN9O/c32-23-5-1-4-22(20-23)27-8-3-13-40(27)30-10-9-29-34-21-28(41(29)37-30)26-7-2-6-24(35-26)25-11-12-33-31(36-25)39-16-14-38(15-17-39)18-19-42/h1-2,4-7,9-12,20-21,27,42H,3,8,13-19H2/t27-/m1/s1.

What are the key properties of 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol?

2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 565.66 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58335792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).