1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

C29H30FN9 — CID 123167925

About 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 123167925) has the molecular formula C29H30FN9 and a molecular weight of 523.62 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]-N',N'-dimethylethane-1,2-diamine.

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]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 123167925
• Molecular Formula: C29H30FN9
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.26
• IUPAC Name: 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CC(N)c1nccc(-c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)n1
• InChI: InChI=1S/C29H30FN9/c1-37(2)18-21(31)29-32-14-13-23(35-29)22-8-4-9-24(34-22)26-17-33-27-11-12-28(36-39(26)27)38-15-5-10-25(38)19-6-3-7-20(30)16-19/h3-4,6-9,11-14,16-17,21,25H,5,10,15,18,31H2,1-2H3
• InChIKey: OHSVQRZCIZTVKC-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 101.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.29
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]-N',N'-dimethylethane-1,2-diamine?

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]-N',N'-dimethylethane-1,2-diamine (CID 123167925) is 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.

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]-N',N'-dimethylethane-1,2-diamine?

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]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1nccc(-c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)n1.

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]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is OHSVQRZCIZTVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9/c1-37(2)18-21(31)29-32-14-13-23(35-29)22-8-4-9-24(34-22)26-17-33-27-11-12-28(36-39(26)27)38-15-5-10-25(38)19-6-3-7-20(30)16-19/h3-4,6-9,11-14,16-17,21,25H,5,10,15,18,31H2,1-2H3.

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]-N',N'-dimethylethane-1,2-diamine?

1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 523.62 g/mol, XLogP of 4.29, 7 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]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 123167925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).