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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

C104H97F2N41O2S3 — CID 158700642

IUPAC6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
SMILESCC(=O)Nc1nc2c(F)cc(-c3nn(Cc4nc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1.CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Nc1nc2ccc(-c3nn(Cc4nc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C28H26FN11OS.C26H25N11S.C25H24FN9O.C25H22N10S/c1-15(41)33-28-36-24-17(29)11-16(12-21(24)42-28)23-22-25(30)31-14-32-27(22)40(37-23)13-20-26(39-9-7-38(2)8-10-39)35-19-6-4-3-5-18(19)34-20;1-35-8-10-36(11-9-35)24-19(31-16-4-2-3-5-17(16)32-24)13-37-25-21(23(27)29-14-30-25)22(34-37)15-6-7-18-20(12-15)38-26(28)33-18;1-33-6-8-34(9-7-33)24-20(30-18-4-2-3-5-19(18)31-24)13-35-25-21(23(27)28-14-29-25)22(32-35)15-10-16(26)12-17(36)11-15;26-22-20-21(14-7-8-17-19(11-14)36-25(27)32-17)33-35(24(20)29-13-28-22)12-18-23(34-9-3-4-10-34)31-16-6-2-1-5-15(16)30-18/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,30,31,32)(H,33,36,41);2-7,12,14H,8-11,13H2,1H3,(H2,28,33)(H2,27,29,30);2-5,10-12,14,36H,6-9,13H2,1H3,(H2,27,28,29);1-2,5-8,11,13H,3-4,9-10,12H2,(H2,27,32)(H2,26,28,29)
InChIKeyIHMRJJSWPACPMY-UHFFFAOYSA-N
MW2087.40 g/mol
LogP13.06
Rot. Bonds17

About 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 158700642) has the molecular formula C104H97F2N41O2S3 and a molecular weight of 2087.40 g/mol. Its IUPAC name is 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
PubChem CID158700642
Molecular FormulaC104H97F2N41O2S3
Molecular Weight2087.40 g/mol
Exact Mass2085.79
IUPAC Name6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
SMILESCC(=O)Nc1nc2c(F)cc(-c3nn(Cc4nc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1.CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Nc1nc2ccc(-c3nn(Cc4nc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C28H26FN11OS.C26H25N11S.C25H24FN9O.C25H22N10S/c1-15(41)33-28-36-24-17(29)11-16(12-21(24)42-28)23-22-25(30)31-14-32-27(22)40(37-23)13-20-26(39-9-7-38(2)8-10-39)35-19-6-4-3-5-18(19)34-20;1-35-8-10-36(11-9-35)24-19(31-16-4-2-3-5-17(16)32-24)13-37-25-21(23(27)29-14-30-25)22(34-37)15-6-7-18-20(12-15)38-26(28)33-18;1-33-6-8-34(9-7-33)24-20(30-18-4-2-3-5-19(18)31-24)13-35-25-21(23(27)28-14-29-25)22(32-35)15-10-16(26)12-17(36)11-15;26-22-20-21(14-7-8-17-19(11-14)36-25(27)32-17)33-35(24(20)29-13-28-22)12-18-23(34-9-3-4-10-34)31-16-6-2-1-5-15(16)30-18/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,30,31,32)(H,33,36,41);2-7,12,14H,8-11,13H2,1H3,(H2,28,33)(H2,27,29,30);2-5,10-12,14,36H,6-9,13H2,1H3,(H2,27,28,29);1-2,5-8,11,13H,3-4,9-10,12H2,(H2,27,32)(H2,26,28,29)
InChIKeyIHMRJJSWPACPMY-UHFFFAOYSA-N
XLogP13.06
TPSA544.32 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds17
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002087.40
LogP ≤ 513.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Analyze 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 157211825
3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[(2-propan-2-yloxyquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 157216683
bromomethane;N-(6-tert-butyl-1,3-benzothiazol-2-yl)acetamide;2-tert-butyl-5-fluoro-1H-indole;3-tert-butyl-5-fluorophenol;5-tert-butyl-2-fluorophenol;1-tert-butyl-2-methylpiperidine;3-tert-butylphenol;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrrolo[2,3-b]pyridine;2-tert-butylthiophene;3-methyl-1-propan-2-ylindazole;1-propan-2-ylpyrrolo[2,3-b]pyridine
CID 157218771
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(2,6-dimethylpiperidin-4-yl)oxy-4-fluoro-1,3-benzothiazole;N-methyl-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-amine;2-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 157241689
N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 157269005
3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;N-[6-[4-amino-1-[[2-(dimethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-amine
CID 157458672
3-[4-Amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-[4-amino-1-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;6-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 157826486
1-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidin-4-ol;N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-b]pyrazin-2-amine;2-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-5-(1H-pyrazol-4-yl)phenol
CID 157915073
5-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyridin-2-one;6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 157979342
1,2-dimethylbenzimidazole;5-methyl-1,2,3-benzothiadiazole;4-methyl-2H-benzotriazole;5-methyl-2H-benzotriazole;(2-methylcyclopenta-1,4-dien-1-yl)benzene;3-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;3-methyl-1H-indol-5-ol;5-methyl-2-phenyl-1H-imidazole;4-methyl-1-phenylpyrazole;2-methylpteridine;4-methylpteridine;2-methyl-7H-purine;6-methyl-7H-purine;8-methyl-7H-purine;3-methylpyrazolo[1,5-a]pyridine;3-methylpyrido[2,3-b]pyrazine;3-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-[1,3]thiazolo[5,4-d]pyrimidine;3-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine;1,2,3-trimethylindole
CID 157997487
5-fluoro-3-methyl-1H-indole;5-methyl-1,2,3-benzothiadiazole;2-methyl-1,3-benzothiazole;4-methyl-2H-benzotriazole;5-methyl-2H-benzotriazole;2-methylimidazo[1,2-a]pyridine;3-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;3-methyl-1H-indol-5-ol;5-methyl-2-phenyl-1H-imidazole;5-methyl-4-phenyl-1H-imidazole;5-methyl-3-phenyl-1,2,4-oxadiazole;2-methyl-7H-purine;6-methyl-7H-purine;8-methyl-7H-purine;3-methylpyrazolo[1,5-a]pyridine;3-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-[1,3]thiazolo[5,4-d]pyrimidine;3-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine
CID 158179994
5-(7-fluoro-2H-benzotriazol-5-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-(5-methyl-1,3-thiazol-2-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
CID 158214055

Frequently Asked Questions

What is the IUPAC name of 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 158700642) is 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is CC(=O)Nc1nc2c(F)cc(-c3nn(Cc4nc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1.CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)CC1.CN1CCN(c2nc3ccccc3nc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1.Nc1nc2ccc(-c3nn(Cc4nc5ccccc5nc4N4CCCC4)c4ncnc(N)c34)cc2s1.
What is the InChIKey of 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is IHMRJJSWPACPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN11OS.C26H25N11S.C25H24FN9O.C25H22N10S/c1-15(41)33-28-36-24-17(29)11-16(12-21(24)42-28)23-22-25(30)31-14-32-27(22)40(37-23)13-20-26(39-9-7-38(2)8-10-39)35-19-6-4-3-5-18(19)34-20;1-35-8-10-36(11-9-35)24-19(31-16-4-2-3-5-17(16)32-24)13-37-25-21(23(27)29-14-30-25)22(34-37)15-6-7-18-20(12-15)38-26(28)33-18;1-33-6-8-34(9-7-33)24-20(30-18-4-2-3-5-19(18)31-24)13-35-25-21(23(27)28-14-29-25)22(32-35)15-10-16(26)12-17(36)11-15;26-22-20-21(14-7-8-17-19(11-14)36-25(27)32-17)33-35(24(20)29-13-28-22)12-18-23(34-9-3-4-10-34)31-16-6-2-1-5-15(16)30-18/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,30,31,32)(H,33,36,41);2-7,12,14H,8-11,13H2,1H3,(H2,28,33)(H2,27,29,30);2-5,10-12,14,36H,6-9,13H2,1H3,(H2,27,28,29);1-2,5-8,11,13H,3-4,9-10,12H2,(H2,27,32)(H2,26,28,29).
What are the key properties of 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?
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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 2087.40 g/mol, XLogP of 13.06, 17 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 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;N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;6-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158700642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).