1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol

C46H56F6N14O4 — CID 157262169

About 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol

1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 157262169) has the molecular formula C46H56F6N14O4 and a molecular weight of 983.04 g/mol. Its IUPAC name is 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
• PubChem CID: 157262169
• Molecular Formula: C46H56F6N14O4
• Molecular Weight: 983.04 g/mol
• Exact Mass: 982.45
• IUPAC Name: 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
• SMILES: Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCC(O)C1.Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCC(O)C1
• InChI: InChI=1S/2C23H28F3N7O2/c2*1-14-21(33-22(28-14)18(27)11-20(30-33)32-7-9-35-10-8-32)29-19-4-2-3-17(23(24,25)26)16(19)13-31-6-5-15(34)12-31/h2*2-4,11,15,29,34H,5-10,12-13,27H2,1H3
• InChIKey: AXOXEWKYWZBVJC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 208.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.04
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?

The IUPAC name of 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol (CID 157262169) is 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol is Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCC(O)C1.Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCC(O)C1.

What is the InChIKey of 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?

The InChIKey is AXOXEWKYWZBVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28F3N7O2/c2*1-14-21(33-22(28-14)18(27)11-20(30-33)32-7-9-35-10-8-32)29-19-4-2-3-17(23(24,25)26)16(19)13-31-6-5-15(34)12-31/h2*2-4,11,15,29,34H,5-10,12-13,27H2,1H3.

What are the key properties of 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?

1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 983.04 g/mol, XLogP of 5.57, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(8-amino-2-methyl-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)amino]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 157262169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).