7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole

C48H52F2N10S — CID 157211646

IUPAC7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole
SMILESCCN1CCC(c2cc3c(F)cc(-c4cc(C)c5nc(C)sc5c4)cc3nn2)CC1.CCc1cc(-c2cc(F)c3cc(C4CCN(CC)CC4)nnc3c2)nn2cc(C)nc12
InChIInChI=1S/C24H27FN6.C24H25FN4S/c1-4-16-11-22(29-31-14-15(3)26-24(16)31)18-10-20(25)19-13-21(27-28-23(19)12-18)17-6-8-30(5-2)9-7-17;1-4-29-7-5-16(6-8-29)21-13-19-20(25)10-18(11-22(19)28-27-21)17-9-14(2)24-23(12-17)30-15(3)26-24/h10-14,17H,4-9H2,1-3H3;9-13,16H,4-8H2,1-3H3
InChIKeyARYLNIRBASJISL-UHFFFAOYSA-N
MW839.08 g/mol
LogP10.41
Rot. Bonds7

About 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole

7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole (PubChem CID 157211646) has the molecular formula C48H52F2N10S and a molecular weight of 839.08 g/mol. Its IUPAC name is 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole
PubChem CID157211646
Molecular FormulaC48H52F2N10S
Molecular Weight839.08 g/mol
Exact Mass838.41
IUPAC Name7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole
SMILESCCN1CCC(c2cc3c(F)cc(-c4cc(C)c5nc(C)sc5c4)cc3nn2)CC1.CCc1cc(-c2cc(F)c3cc(C4CCN(CC)CC4)nnc3c2)nn2cc(C)nc12
InChIInChI=1S/C24H27FN6.C24H25FN4S/c1-4-16-11-22(29-31-14-15(3)26-24(16)31)18-10-20(25)19-13-21(27-28-23(19)12-18)17-6-8-30(5-2)9-7-17;1-4-29-7-5-16(6-8-29)21-13-19-20(25)10-18(11-22(19)28-27-21)17-9-14(2)24-23(12-17)30-15(3)26-24/h10-14,17H,4-9H2,1-3H3;9-13,16H,4-8H2,1-3H3
InChIKeyARYLNIRBASJISL-UHFFFAOYSA-N
XLogP10.41
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole with MolForge

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Related Compounds

3-(2-Amino-1,3-Benzothiazol-6-Yl)-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44475990
6-[6-(4-Methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole
CID 127037644
6-[4-Amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 58515086
1-{(R)-4-[2-(6-Fluoro-benzothiazol-2-yl)-5-trifluoromethyl-1,2,3,4-tetrahydro-isoquinolin-8-yl]-2-methyl-piperazin-1-yl}-2-pyrazolo[3,4-b]pyridin-1-yl-ethanone
CID 118396084
6-[4-Amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 58515028
6-[4-Amino-1-[[2-(4-propan-2-ylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 58515126
6-[4-Amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 90294775
6-[4-Amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 121403207
6-[1-(5-Fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine
CID 56940890
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
1-[4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
CID 118396085
2-[2-[6-[2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5,8-difluoroquinolin-6-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]benzo[h]quinoline
CID 123825977

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole?
The IUPAC name of 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole (CID 157211646) is 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole?
The canonical SMILES for 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole is CCN1CCC(c2cc3c(F)cc(-c4cc(C)c5nc(C)sc5c4)cc3nn2)CC1.CCc1cc(-c2cc(F)c3cc(C4CCN(CC)CC4)nnc3c2)nn2cc(C)nc12.
What is the InChIKey of 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole?
The InChIKey is ARYLNIRBASJISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6.C24H25FN4S/c1-4-16-11-22(29-31-14-15(3)26-24(16)31)18-10-20(25)19-13-21(27-28-23(19)12-18)17-6-8-30(5-2)9-7-17;1-4-29-7-5-16(6-8-29)21-13-19-20(25)10-18(11-22(19)28-27-21)17-9-14(2)24-23(12-17)30-15(3)26-24/h10-14,17H,4-9H2,1-3H3;9-13,16H,4-8H2,1-3H3.
What are the key properties of 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole?
7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole has a molecular weight of 839.08 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-ethyl-2-methylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,4-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 157211646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).