[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium

C20H25F2N8OS+ — CID 152856560

IUPAC[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium
SMILESC[S+](O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H]2CCCN12
InChIInChI=1S/C20H25F2N8OS/c1-32(31)26-8-14-11-28(10-13-3-2-6-29(13)14)19-7-16(24-12-25-19)17-9-23-18-5-4-15(20(21)22)27-30(17)18/h4-5,7,9,12-14,20,26,31H,2-3,6,8,10-11H2,1H3/q+1/t13-,14?,32?/m0/s1
InChIKeyTWRPIMZEUJKUOQ-VMLIPBSXSA-N
MW463.54 g/mol
LogP2.00
Rot. Bonds6

About [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium

[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium (PubChem CID 152856560) has the molecular formula C20H25F2N8OS+ and a molecular weight of 463.54 g/mol. Its IUPAC name is [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium.

Molecular Properties

Compound Name[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium
PubChem CID152856560
Molecular FormulaC20H25F2N8OS+
Molecular Weight463.54 g/mol
Exact Mass463.18
IUPAC Name[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium
SMILESC[S+](O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H]2CCCN12
InChIInChI=1S/C20H25F2N8OS/c1-32(31)26-8-14-11-28(10-13-3-2-6-29(13)14)19-7-16(24-12-25-19)17-9-23-18-5-4-15(20(21)22)27-30(17)18/h4-5,7,9,12-14,20,26,31H,2-3,6,8,10-11H2,1H3/q+1/t13-,14?,32?/m0/s1
InChIKeyTWRPIMZEUJKUOQ-VMLIPBSXSA-N
XLogP2.00
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium with MolForge

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Related Compounds

N-[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfinamide
CID 139358128
N-[[(7S,8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]methanesulfonamide
CID 139359463
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide
CID 139359615
6-(difluoromethyl)-3-[6-[3-(ethylsulfonylmethyl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 146887524
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 139359424
6-(difluoromethyl)-3-[6-[3-[(sulfinatoamino)methyl]piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357894
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139359592
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]oxetane-3-sulfonamide
CID 139357557
N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]methyl]methanesulfonamide
CID 139359352
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methyl-4-oxopiperidin-3-yl]methyl]methanesulfinamide
CID 139357956
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperidin-3-amine
CID 139358249
N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343828

Frequently Asked Questions

What is the IUPAC name of [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium?
The IUPAC name of [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium (CID 152856560) is [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium.
What is the SMILES notation for [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium?
The canonical SMILES for [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium is C[S+](O)NCC1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H]2CCCN12.
What is the InChIKey of [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium?
The InChIKey is TWRPIMZEUJKUOQ-VMLIPBSXSA-N. The full InChI is InChI=1S/C20H25F2N8OS/c1-32(31)26-8-14-11-28(10-13-3-2-6-29(13)14)19-7-16(24-12-25-19)17-9-23-18-5-4-15(20(21)22)27-30(17)18/h4-5,7,9,12-14,20,26,31H,2-3,6,8,10-11H2,1H3/q+1/t13-,14?,32?/m0/s1.
What are the key properties of [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium?
[[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium has a molecular weight of 463.54 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8aS)-2-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methylamino]-hydroxy-methylsulfanium is sourced from PubChem (CID 152856560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).