bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride

C43H45Cl3F6N12O6S2 — CID 167640584

IUPACbis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride
SMILESC.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.Cl
InChIInChI=1S/2C21H20ClF3N6O3S.CH4.ClH/c2*1-2-17-19(30-12-15(22)11-26-20(30)28-17)18(32)8-5-14-3-6-16(7-4-14)31-10-9-29(13-27-31)35(33,34)21(23,24)25;;/h2*3-4,6-7,11-13H,2,5,8-10H2,1H3;1H4;1H
InChIKeyYVTFGXZJXVAVHS-UHFFFAOYSA-N
MW1110.39 g/mol
LogP8.41
Rot. Bonds14

About bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride

bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride (PubChem CID 167640584) has the molecular formula C43H45Cl3F6N12O6S2 and a molecular weight of 1110.39 g/mol. Its IUPAC name is bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride.

Molecular Properties

Compound Namebis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride
PubChem CID167640584
Molecular FormulaC43H45Cl3F6N12O6S2
Molecular Weight1110.39 g/mol
Exact Mass1108.20
IUPAC Namebis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride
SMILESC.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.Cl
InChIInChI=1S/2C21H20ClF3N6O3S.CH4.ClH/c2*1-2-17-19(30-12-15(22)11-26-20(30)28-17)18(32)8-5-14-3-6-16(7-4-14)31-10-9-29(13-27-31)35(33,34)21(23,24)25;;/h2*3-4,6-7,11-13H,2,5,8-10H2,1H3;1H4;1H
InChIKeyYVTFGXZJXVAVHS-UHFFFAOYSA-N
XLogP8.41
TPSA200.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.39
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126385
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-pyrrolidin-1-yl-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126549
6-chloro-7-(dimethylamino)-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413687
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methyl-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413744
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413909
7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413951
6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165414043
6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165414000
1-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 163675426
6-chloro-2-ethyl-N-[[4-[5-(trifluoromethylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126671
1-(6-Chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[3-ethyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one
CID 167543880
bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane
CID 167545390

Frequently Asked Questions

What is the IUPAC name of bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride?
The IUPAC name of bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride (CID 167640584) is bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride.
What is the SMILES notation for bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride?
The canonical SMILES for bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride is C.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.Cl.
What is the InChIKey of bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride?
The InChIKey is YVTFGXZJXVAVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20ClF3N6O3S.CH4.ClH/c2*1-2-17-19(30-12-15(22)11-26-20(30)28-17)18(32)8-5-14-3-6-16(7-4-14)31-10-9-29(13-27-31)35(33,34)21(23,24)25;;/h2*3-4,6-7,11-13H,2,5,8-10H2,1H3;1H4;1H.
What are the key properties of bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride?
bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride has a molecular weight of 1110.39 g/mol, XLogP of 8.41, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);methane;hydrochloride is sourced from PubChem (CID 167640584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).