1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol

C30H29FN8O — CID 58335859

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

1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 58335859) has the molecular formula C30H29FN8O and a molecular weight of 536.62 g/mol. Its IUPAC name is 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 58335859
• Molecular Formula: C30H29FN8O
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.24
• IUPAC Name: 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol
• SMILES: OC1CCN(c2nccc(-c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)n2)CC1
• InChI: InChI=1S/C30H29FN8O/c31-21-5-1-4-20(18-21)26-8-3-15-38(26)29-10-9-28-33-19-27(39(28)36-29)25-7-2-6-23(34-25)24-11-14-32-30(35-24)37-16-12-22(40)13-17-37/h1-2,4-7,9-11,14,18-19,22,26,40H,3,8,12-13,15-17H2
• InChIKey: BXRMEGFZLXWSBC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol (CID 58335859) is 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol.

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

The canonical SMILES for 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol is OC1CCN(c2nccc(-c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)n2)CC1.

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

The InChIKey is BXRMEGFZLXWSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O/c31-21-5-1-4-20(18-21)26-8-3-15-38(26)29-10-9-28-33-19-27(39(28)36-29)25-7-2-6-23(34-25)24-11-14-32-30(35-24)37-16-12-22(40)13-17-37/h1-2,4-7,9-11,14,18-19,22,26,40H,3,8,12-13,15-17H2.

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

1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 536.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 58335859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).