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

C20H25F2N7O3S — CID 139359354

IUPACN-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide
SMILESC[C@H]1[C@@H](CNS(C)(=O)=O)OC(C)(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C20H25F2N7O3S/c1-12-16(9-26-33(4,30)31)32-20(2,3)10-28(12)18-7-14(24-11-25-18)15-8-23-17-6-5-13(19(21)22)27-29(15)17/h5-8,11-12,16,19,26H,9-10H2,1-4H3/t12-,16+/m0/s1
InChIKeyFHBUWULGOWCDPP-BLLLJJGKSA-N
MW481.53 g/mol
LogP2.05
Rot. Bonds6

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

N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide (PubChem CID 139359354) has the molecular formula C20H25F2N7O3S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide
PubChem CID139359354
Molecular FormulaC20H25F2N7O3S
Molecular Weight481.53 g/mol
Exact Mass481.17
IUPAC NameN-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide
SMILESC[C@H]1[C@@H](CNS(C)(=O)=O)OC(C)(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1
InChIInChI=1S/C20H25F2N7O3S/c1-12-16(9-26-33(4,30)31)32-20(2,3)10-28(12)18-7-14(24-11-25-18)15-8-23-17-6-5-13(19(21)22)27-29(15)17/h5-8,11-12,16,19,26H,9-10H2,1-4H3/t12-,16+/m0/s1
InChIKeyFHBUWULGOWCDPP-BLLLJJGKSA-N
XLogP2.05
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide (CID 139359354) is N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide is C[C@H]1[C@@H](CNS(C)(=O)=O)OC(C)(C)CN1c1cc(-c2cnc3ccc(C(F)F)nn23)ncn1.
What is the InChIKey of N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide?
The InChIKey is FHBUWULGOWCDPP-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H25F2N7O3S/c1-12-16(9-26-33(4,30)31)32-20(2,3)10-28(12)18-7-14(24-11-25-18)15-8-23-17-6-5-13(19(21)22)27-29(15)17/h5-8,11-12,16,19,26H,9-10H2,1-4H3/t12-,16+/m0/s1.
What are the key properties of N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide?
N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,6,6-trimethylmorpholin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139359354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).