2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C97H83Cl4F4N25O3S4 — CID 160639778

IUPAC2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCCc1nccn1Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.CN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.COCCN(CCOC)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.N#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H26ClFN6O2S.C25H19ClFN7S.C24H20ClFN6OS.C22H18ClFN6S/c1-35-11-9-34(10-12-36-2)16-17-3-5-19(6-4-17)32-26-33-25-24(37-26)23(18(14-29)15-30-25)31-20-7-8-22(28)21(27)13-20;1-2-21-29-9-10-34(21)14-15-3-5-17(6-4-15)32-25-33-24-23(35-25)22(16(12-28)13-30-24)31-18-7-8-20(27)19(26)11-18;25-19-11-18(5-6-20(19)26)29-21-16(12-27)13-28-23-22(21)34-24(31-23)30-17-3-1-15(2-4-17)14-32-7-9-33-10-8-32;1-30(2)12-13-3-5-15(6-4-13)28-22-29-21-20(31-22)19(14(10-25)11-26-21)27-16-7-8-18(24)17(23)9-16/h3-8,13,15H,9-12,16H2,1-2H3,(H2,30,31,32,33);3-11,13H,2,14H2,1H3,(H2,30,31,32,33);1-6,11,13H,7-10,14H2,(H2,28,29,30,31);3-9,11H,12H2,1-2H3,(H2,26,27,28,29)
InChIKeyRJAFQKJBYFDWMJ-UHFFFAOYSA-N
MW1992.97 g/mol
LogP24.17
Rot. Bonds31

About 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 160639778) has the molecular formula C97H83Cl4F4N25O3S4 and a molecular weight of 1992.97 g/mol. Its IUPAC name is 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID160639778
Molecular FormulaC97H83Cl4F4N25O3S4
Molecular Weight1992.97 g/mol
Exact Mass1989.47
IUPAC Name2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCCc1nccn1Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.CN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.COCCN(CCOC)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.N#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H26ClFN6O2S.C25H19ClFN7S.C24H20ClFN6OS.C22H18ClFN6S/c1-35-11-9-34(10-12-36-2)16-17-3-5-19(6-4-17)32-26-33-25-24(37-26)23(18(14-29)15-30-25)31-20-7-8-22(28)21(27)13-20;1-2-21-29-9-10-34(21)14-15-3-5-17(6-4-15)32-25-33-24-23(35-25)22(16(12-28)13-30-24)31-18-7-8-20(27)19(26)11-18;25-19-11-18(5-6-20(19)26)29-21-16(12-27)13-28-23-22(21)34-24(31-23)30-17-3-1-15(2-4-17)14-32-7-9-33-10-8-32;1-30(2)12-13-3-5-15(6-4-13)28-22-29-21-20(31-22)19(14(10-25)11-26-21)27-16-7-8-18(24)17(23)9-16/h3-8,13,15H,9-12,16H2,1-2H3,(H2,30,31,32,33);3-11,13H,2,14H2,1H3,(H2,30,31,32,33);1-6,11,13H,7-10,14H2,(H2,28,29,30,31);3-9,11H,12H2,1-2H3,(H2,26,27,28,29)
InChIKeyRJAFQKJBYFDWMJ-UHFFFAOYSA-N
XLogP24.17
TPSA349.75 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001992.97
LogP ≤ 524.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile with MolForge

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Related Compounds

2-[4-[(dimethylamino)methyl]anilino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
CID 89099310
7-N-(3-chloro-4-fluorophenyl)-2-N-[4-[(2-ethylimidazol-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 44592375
7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;4-(morpholin-4-ylmethyl)aniline
CID 159501961
7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
CID 58612227
2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-[(5-chloro-1,3-benzodioxol-4-yl)amino]-2-(4-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
CID 159340992
7-(3-chloroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;2-morpholin-4-ylethanamine
CID 157180341
methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate
CID 69259355
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
6-(3-chloro-4-fluoroanilino)-2-(3-morpholin-4-ylpropylamino)-[1,3]thiazolo[4,5-b]pyridine-5-carbonitrile
CID 102467411
(7R)-N-(3-chloro-4-fluorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2466335
6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile
CID 163562453
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 23438055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 160639778) is 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CCc1nccn1Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.CN(C)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.COCCN(CCOC)Cc1ccc(Nc2nc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3s2)cc1.N#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is RJAFQKJBYFDWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2S.C25H19ClFN7S.C24H20ClFN6OS.C22H18ClFN6S/c1-35-11-9-34(10-12-36-2)16-17-3-5-19(6-4-17)32-26-33-25-24(37-26)23(18(14-29)15-30-25)31-20-7-8-22(28)21(27)13-20;1-2-21-29-9-10-34(21)14-15-3-5-17(6-4-15)32-25-33-24-23(35-25)22(16(12-28)13-30-24)31-18-7-8-20(27)19(26)11-18;25-19-11-18(5-6-20(19)26)29-21-16(12-27)13-28-23-22(21)34-24(31-23)30-17-3-1-15(2-4-17)14-32-7-9-33-10-8-32;1-30(2)12-13-3-5-15(6-4-13)28-22-29-21-20(31-22)19(14(10-25)11-26-21)27-16-7-8-18(24)17(23)9-16/h3-8,13,15H,9-12,16H2,1-2H3,(H2,30,31,32,33);3-11,13H,2,14H2,1H3,(H2,30,31,32,33);1-6,11,13H,7-10,14H2,(H2,28,29,30,31);3-9,11H,12H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 1992.97 g/mol, XLogP of 24.17, 31 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[bis(2-methoxyethyl)amino]methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(dimethylamino)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-[(2-ethylimidazol-1-yl)methyl]anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;7-(3-chloro-4-fluoroanilino)-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 160639778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).