7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole

C45H46F2N10S — CID 157134590

IUPAC7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole
SMILESCCN1CCC(c2cc3c(F)cc(-c4cn5cc(C)nc(C)c5n4)cc3nn2)CC1.Cc1nc2c(C)cc(-c3cc(F)c4cc(C5CCNCC5)nnc4c3)cc2s1
InChIInChI=1S/C23H25FN6.C22H21FN4S/c1-4-29-7-5-16(6-8-29)20-11-18-19(24)9-17(10-21(18)28-27-20)22-13-30-12-14(2)25-15(3)23(30)26-22;1-12-7-15(10-21-22(12)25-13(2)28-21)16-8-18(23)17-11-19(26-27-20(17)9-16)14-3-5-24-6-4-14/h9-13,16H,4-8H2,1-3H3;7-11,14,24H,3-6H2,1-2H3
InChIKeyAJLZRDCUZTWBRV-UHFFFAOYSA-N
MW797.00 g/mol
LogP9.42
Rot. Bonds5

About 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole

7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole (PubChem CID 157134590) has the molecular formula C45H46F2N10S and a molecular weight of 797.00 g/mol. Its IUPAC name is 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole
PubChem CID157134590
Molecular FormulaC45H46F2N10S
Molecular Weight797.00 g/mol
Exact Mass796.36
IUPAC Name7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole
SMILESCCN1CCC(c2cc3c(F)cc(-c4cn5cc(C)nc(C)c5n4)cc3nn2)CC1.Cc1nc2c(C)cc(-c3cc(F)c4cc(C5CCNCC5)nnc4c3)cc2s1
InChIInChI=1S/C23H25FN6.C22H21FN4S/c1-4-29-7-5-16(6-8-29)20-11-18-19(24)9-17(10-21(18)28-27-20)22-13-30-12-14(2)25-15(3)23(30)26-22;1-12-7-15(10-21-22(12)25-13(2)28-21)16-8-18(23)17-11-19(26-27-20(17)9-16)14-3-5-24-6-4-14/h9-13,16H,4-8H2,1-3H3;7-11,14,24H,3-6H2,1-2H3
InChIKeyAJLZRDCUZTWBRV-UHFFFAOYSA-N
XLogP9.42
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole with MolForge

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Related Compounds

6-[4-Amino-1-[[2-(4-methylpiperazin-4-ium-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 72199472
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
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine
CID 90094405
6-(1,3-Benzothiazol-6-yl)-5-(8-fluoroquinolin-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 137372656
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine
CID 139495117
2-N-ethyl-6-[6-[[4-[(6-fluoroimidazo[1,5-a]pyridin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-methylamino]-1,3-benzothiazol-2-yl]-2-N-(2-phenylethyl)-4-N-(1,2,4-thiadiazol-5-yl)quinazoline-2,4-diamine
CID 142808318
6-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole
CID 148183645
6-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-piperazin-1-yl-1,3-benzothiazole
CID 149029650
6-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-piperidin-4-yl-1,3-benzothiazole
CID 150680129
4-Fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole
CID 150903179
4-Fluoro-6-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole
CID 151825943

Frequently Asked Questions

What is the IUPAC name of 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole?
The IUPAC name of 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole (CID 157134590) is 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole?
The canonical SMILES for 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole is CCN1CCC(c2cc3c(F)cc(-c4cn5cc(C)nc(C)c5n4)cc3nn2)CC1.Cc1nc2c(C)cc(-c3cc(F)c4cc(C5CCNCC5)nnc4c3)cc2s1.
What is the InChIKey of 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole?
The InChIKey is AJLZRDCUZTWBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6.C22H21FN4S/c1-4-29-7-5-16(6-8-29)20-11-18-19(24)9-17(10-21(18)28-27-20)22-13-30-12-14(2)25-15(3)23(30)26-22;1-12-7-15(10-21-22(12)25-13(2)28-21)16-8-18(23)17-11-19(26-27-20(17)9-16)14-3-5-24-6-4-14/h9-13,16H,4-8H2,1-3H3;7-11,14,24H,3-6H2,1-2H3.
What are the key properties of 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole?
7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole has a molecular weight of 797.00 g/mol, XLogP of 9.42, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;6-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-2,4-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 157134590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).