N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide

C22H28F2N8OS — CID 139358315

IUPACN-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide
SMILESCC1C(CNS(C)=O)N(CC2CC2)CCN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C22H28F2N8OS/c1-14-18(11-28-34(2)33)30(12-15-3-4-15)7-8-31(14)21-9-17(26-13-27-21)19-10-25-20-6-5-16(22(23)24)29-32(19)20/h5-6,9-10,13-15,18,22,28H,3-4,7-8,11-12H2,1-2H3
InChIKeyPNTDCUPXYKJCAH-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.30
Rot. Bonds8

About N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide

N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide (PubChem CID 139358315) has the molecular formula C22H28F2N8OS and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide
PubChem CID139358315
Molecular FormulaC22H28F2N8OS
Molecular Weight490.58 g/mol
Exact Mass490.21
IUPAC NameN-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide
SMILESCC1C(CNS(C)=O)N(CC2CC2)CCN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C22H28F2N8OS/c1-14-18(11-28-34(2)33)30(12-15-3-4-15)7-8-31(14)21-9-17(26-13-27-21)19-10-25-20-6-5-16(22(23)24)29-32(19)20/h5-6,9-10,13-15,18,22,28H,3-4,7-8,11-12H2,1-2H3
InChIKeyPNTDCUPXYKJCAH-UHFFFAOYSA-N
XLogP2.30
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide 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-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfinamide
CID 139357919
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]methyl]methanesulfonamide
CID 139358279
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]-2-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 139359497
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]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane
CID 162574135
[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol
CID 139359373
6-(difluoromethyl)-3-[6-[3-(ethylsulfonylmethyl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 146887524
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]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 139359424
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide
CID 139359615

Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide?
The IUPAC name of N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide (CID 139358315) is N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide?
The canonical SMILES for N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide is CC1C(CNS(C)=O)N(CC2CC2)CCN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.
What is the InChIKey of N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide?
The InChIKey is PNTDCUPXYKJCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8OS/c1-14-18(11-28-34(2)33)30(12-15-3-4-15)7-8-31(14)21-9-17(26-13-27-21)19-10-25-20-6-5-16(22(23)24)29-32(19)20/h5-6,9-10,13-15,18,22,28H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide?
N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide has a molecular weight of 490.58 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclopropylmethyl)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139358315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).