N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide

C18H21F2N7O3S — CID 139343355

IUPACN-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide
SMILESCC1COC(CNS(C)(=O)=O)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C18H21F2N7O3S/c1-11-9-30-12(6-24-31(2,28)29)8-26(11)17-5-14(22-10-23-17)15-7-21-16-4-3-13(18(19)20)25-27(15)16/h3-5,7,10-12,18,24H,6,8-9H2,1-2H3
InChIKeyROIKBSFTRYOQBT-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.27
Rot. Bonds6

About N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide

N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide (PubChem CID 139343355) has the molecular formula C18H21F2N7O3S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide
PubChem CID139343355
Molecular FormulaC18H21F2N7O3S
Molecular Weight453.48 g/mol
Exact Mass453.14
IUPAC NameN-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide
SMILESCC1COC(CNS(C)(=O)=O)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C18H21F2N7O3S/c1-11-9-30-12(6-24-31(2,28)29)8-26(11)17-5-14(22-10-23-17)15-7-21-16-4-3-13(18(19)20)25-27(15)16/h3-5,7,10-12,18,24H,6,8-9H2,1-2H3
InChIKeyROIKBSFTRYOQBT-UHFFFAOYSA-N
XLogP1.27
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide (CID 139343355) is N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide is CC1COC(CNS(C)(=O)=O)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.
What is the InChIKey of N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide?
The InChIKey is ROIKBSFTRYOQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7O3S/c1-11-9-30-12(6-24-31(2,28)29)8-26(11)17-5-14(22-10-23-17)15-7-21-16-4-3-13(18(19)20)25-27(15)16/h3-5,7,10-12,18,24H,6,8-9H2,1-2H3.
What are the key properties of N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide?
N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide has a molecular weight of 453.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139343355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).