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

C19H23F2N7O3S — CID 139344045

IUPACN-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide
SMILESCC1(C)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)O1
InChIInChI=1S/C19H23F2N7O3S/c1-19(2)10-27(9-12(31-19)7-25-32(3,29)30)17-6-14(23-11-24-17)15-8-22-16-5-4-13(18(20)21)26-28(15)16/h4-6,8,11-12,18,25H,7,9-10H2,1-3H3/t12-/m1/s1
InChIKeyAHFYFEHOFIDAEI-GFCCVEGCSA-N
MW467.50 g/mol
LogP1.66
Rot. Bonds6

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

N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide (PubChem CID 139344045) has the molecular formula C19H23F2N7O3S and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide
PubChem CID139344045
Molecular FormulaC19H23F2N7O3S
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC NameN-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide
SMILESCC1(C)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)O1
InChIInChI=1S/C19H23F2N7O3S/c1-19(2)10-27(9-12(31-19)7-25-32(3,29)30)17-6-14(23-11-24-17)15-8-22-16-5-4-13(18(20)21)26-28(15)16/h4-6,8,11-12,18,25H,7,9-10H2,1-3H3/t12-/m1/s1
InChIKeyAHFYFEHOFIDAEI-GFCCVEGCSA-N
XLogP1.66
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Risovalisib
CID 72550012
Imidazo[1,2-b]pyridazine deriv. 2c
CID 6539039
(R)-3-ethyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11225074
(R)-3-methyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11247946
3-ethyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11554196
N-[1-(2-ethoxyethyl)-3-ethyl-5-(piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]pyridin-2-amine
CID 11560313
1-(2-ethoxyethyl)-3-methyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11682414
3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 11720166
5-[2-(4-Methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-pyrazolo[1,5-a]pyrazin-6-yl]-pyrimidin-2-ylamine
CID 67294297
Imidazo[1,2-b]pyridazine deriv. 4b
CID 6539044
3-ethyl-5-(piperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46830325
(S)-3-methyl-5-(3-methylpiperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46886964

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide (CID 139344045) is N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide is CC1(C)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)O1.
What is the InChIKey of N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide?
The InChIKey is AHFYFEHOFIDAEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23F2N7O3S/c1-19(2)10-27(9-12(31-19)7-25-32(3,29)30)17-6-14(23-11-24-17)15-8-22-16-5-4-13(18(20)21)26-28(15)16/h4-6,8,11-12,18,25H,7,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide?
N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide has a molecular weight of 467.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6,6-dimethylmorpholin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139344045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).