4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide

C85H86F17N33O10S5 — CID 158757826

About 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide

4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide (PubChem CID 158757826) has the molecular formula C85H86F17N33O10S5 and a molecular weight of 2213.14 g/mol. Its IUPAC name is 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide
• PubChem CID: 158757826
• Molecular Formula: C85H86F17N33O10S5
• Molecular Weight: 2213.14 g/mol
• Exact Mass: 2211.56
• IUPAC Name: 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide
• SMILES: CC1CN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)CC(CNS(C)(=O)=O)C1(F)F.CC1CN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)CC(CNS(C)(=O)=O)C1(F)F.CS(=O)(=O)NC[C@@H]1CN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)CCO1.O=S1(=O)CCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC1.O=S1CCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC1
• InChI: InChI=1S/2C19H20F5N7O2S.C17H18F3N7O3S.C15H14F2N6O2S.C15H14F2N6OS/c2*1-11-8-30(9-12(18(11,20)21)6-28-34(2,32)33)17-5-13(26-10-27-17)14-7-25-16-4-3-15(19(22,23)24)29-31(14)16;1-31(28,29)24-7-11-9-26(4-5-30-11)16-6-12(22-10-23-16)13-8-21-15-3-2-14(17(18,19)20)25-27(13)15;16-15(17)10-1-2-13-18-8-12(23(13)21-10)11-7-14(20-9-19-11)22-3-5-26(24,25)6-4-22;16-15(17)10-1-2-13-18-8-12(23(13)21-10)11-7-14(20-9-19-11)22-3-5-25(24)6-4-22/h2*3-5,7,10-12,28H,6,8-9H2,1-2H3;2-3,6,8,10-11,24H,4-5,7,9H2,1H3;1-2,7-9,15H,3-6H2;1-2,7-9,15H,3-6H2/t;;11-;;/m..1../s1
• InChIKey: IOHFGDIBGXKRQQ-ANJLXPRTSA-N
• XLogP: 8.93
• TPSA: 495.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 40
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.14
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide?

The IUPAC name of 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide (CID 158757826) is 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide is CC1CN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)CC(CNS(C)(=O)=O)C1(F)F.CC1CN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)CC(CNS(C)(=O)=O)C1(F)F.CS(=O)(=O)NC[C@@H]1CN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)CCO1.O=S1(=O)CCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC1.O=S1CCN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)CC1.

What is the InChIKey of 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide?

The InChIKey is IOHFGDIBGXKRQQ-ANJLXPRTSA-N. The full InChI is InChI=1S/2C19H20F5N7O2S.C17H18F3N7O3S.C15H14F2N6O2S.C15H14F2N6OS/c2*1-11-8-30(9-12(18(11,20)21)6-28-34(2,32)33)17-5-13(26-10-27-17)14-7-25-16-4-3-15(19(22,23)24)29-31(14)16;1-31(28,29)24-7-11-9-26(4-5-30-11)16-6-12(22-10-23-16)13-8-21-15-3-2-14(17(18,19)20)25-27(13)15;16-15(17)10-1-2-13-18-8-12(23(13)21-10)11-7-14(20-9-19-11)22-3-5-26(24,25)6-4-22;16-15(17)10-1-2-13-18-8-12(23(13)21-10)11-7-14(20-9-19-11)22-3-5-25(24)6-4-22/h2*3-5,7,10-12,28H,6,8-9H2,1-2H3;2-3,6,8,10-11,24H,4-5,7,9H2,1H3;1-2,7-9,15H,3-6H2;1-2,7-9,15H,3-6H2/t;;11-;;/m..1../s1.

What are the key properties of 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide?

4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide has a molecular weight of 2213.14 g/mol, XLogP of 8.93, 21 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;bis(N-[[4,4-difluoro-5-methyl-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide);N-[[(2S)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 158757826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).