1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C160H169BrF12N42O6 — CID 158605096

IUPAC1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC1CCCCN1Cc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2Br)CC1.Cc1[nH]c(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc1-c1ccc2ccncc2c1.Cc1ncc2cc(-c3nc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1.Cn1nc(NC(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C28H29F3N6O.C27H28F3N7O.C27H27F3N6O.C26H28BrN7O.C26H28F3N9O.C26H29N7O/c1-18-5-3-4-12-37(18)17-21-8-9-23(14-24(21)28(29,30)31)33-27(38)34-26-15-25(36(2)35-26)20-7-6-19-10-11-32-16-22(19)13-20;1-17-24(19-4-3-18-7-8-31-15-21(18)13-19)34-25(32-17)35-26(38)33-22-6-5-20(23(14-22)27(28,29)30)16-37-11-9-36(2)10-12-37;1-35-24(19-6-5-18-9-10-31-16-21(18)13-19)15-25(34-35)33-26(37)32-22-8-7-20(23(14-22)27(28,29)30)17-36-11-3-2-4-12-36;1-32-9-11-34(12-10-32)17-20-5-6-22(14-23(20)27)29-26(35)30-25-15-24(33(2)31-25)19-4-3-18-7-8-28-16-21(18)13-19;1-16-30-14-19-12-17(5-7-22(19)31-16)23-33-24(35-37(23)3)34-25(39)32-20-6-4-18(21(13-20)26(27,28)29)15-38-10-8-36(2)9-11-38;1-31-11-13-33(14-12-31)18-19-3-7-23(8-4-19)28-26(34)29-25-16-24(32(2)30-25)21-6-5-20-9-10-27-17-22(20)15-21/h6-11,13-16,18H,3-5,12,17H2,1-2H3,(H2,33,34,35,38);3-8,13-15H,9-12,16H2,1-2H3,(H3,32,33,34,35,38);5-10,13-16H,2-4,11-12,17H2,1H3,(H2,32,33,34,37);3-8,13-16H,9-12,17H2,1-2H3,(H2,29,30,31,35);4-7,12-14H,8-11,15H2,1-3H3,(H2,32,34,35,39);3-10,15-17H,11-14,18H2,1-2H3,(H2,28,29,30,34)
InChIKeyHWCSWNKUTKRJAF-UHFFFAOYSA-N
MW3084.28 g/mol
LogP31.26
Rot. Bonds30

About 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 158605096) has the molecular formula C160H169BrF12N42O6 and a molecular weight of 3084.28 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID158605096
Molecular FormulaC160H169BrF12N42O6
Molecular Weight3084.28 g/mol
Exact Mass3081.32
IUPAC Name1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC1CCCCN1Cc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2Br)CC1.Cc1[nH]c(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc1-c1ccc2ccncc2c1.Cc1ncc2cc(-c3nc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1.Cn1nc(NC(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C28H29F3N6O.C27H28F3N7O.C27H27F3N6O.C26H28BrN7O.C26H28F3N9O.C26H29N7O/c1-18-5-3-4-12-37(18)17-21-8-9-23(14-24(21)28(29,30)31)33-27(38)34-26-15-25(36(2)35-26)20-7-6-19-10-11-32-16-22(19)13-20;1-17-24(19-4-3-18-7-8-31-15-21(18)13-19)34-25(32-17)35-26(38)33-22-6-5-20(23(14-22)27(28,29)30)16-37-11-9-36(2)10-12-37;1-35-24(19-6-5-18-9-10-31-16-21(18)13-19)15-25(34-35)33-26(37)32-22-8-7-20(23(14-22)27(28,29)30)17-36-11-3-2-4-12-36;1-32-9-11-34(12-10-32)17-20-5-6-22(14-23(20)27)29-26(35)30-25-15-24(33(2)31-25)19-4-3-18-7-8-28-16-21(18)13-19;1-16-30-14-19-12-17(5-7-22(19)31-16)23-33-24(35-37(23)3)34-25(39)32-20-6-4-18(21(13-20)26(27,28)29)15-38-10-8-36(2)9-11-38;1-31-11-13-33(14-12-31)18-19-3-7-23(8-4-19)28-26(34)29-25-16-24(32(2)30-25)21-6-5-20-9-10-27-17-22(20)15-21/h6-11,13-16,18H,3-5,12,17H2,1-2H3,(H2,33,34,35,38);3-8,13-15H,9-12,16H2,1-2H3,(H3,32,33,34,35,38);5-10,13-16H,2-4,11-12,17H2,1H3,(H2,32,33,34,37);3-8,13-16H,9-12,17H2,1-2H3,(H2,29,30,31,35);4-7,12-14H,8-11,15H2,1-3H3,(H2,32,34,35,39);3-10,15-17H,11-14,18H2,1-2H3,(H2,28,29,30,34)
InChIKeyHWCSWNKUTKRJAF-UHFFFAOYSA-N
XLogP31.26
TPSA500.08 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003084.28
LogP ≤ 531.26
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

Analyze 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

3-(3,3-difluorocyclobutyl)-1-[3-(1,3-dimethylpyrazol-4-yl)-7-methylisoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-1-[3-(1,3-dimethylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-N-methyl-1-[2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 157312835
1-[4-(Azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 157405343
CID 157662133
CID 157662133
1-(3,3-difluorobutan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(3,5-dimethylpyrazol-1-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)imidazo[2,1-a]isoquinoline;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)tetrazolo[5,1-a]isoquinoline
CID 158336831
1-[5-(4-amino-2-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 158655829
1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)-1,2,4-triazol-4-ium-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;methane;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 158827034
3-bromo-6-[difluoro([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;4-[3-[difluoro-(7-methylquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoline;6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(1-piperidin-4-ylpyrazol-4-yl)quinoline;6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-pyridin-3-ylquinoline;3-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzonitrile;3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile;4-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
CID 158841682
1-[5-(2-Amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-ethylquinazolin-2-amine;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159234398
1-[5-(1-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;N-[5-(1-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;methane;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[1-methyl-5-(2-methylpyrido[2,3-d]pyrimidin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 159369729
1-(5-Bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159677990
1-[1,4-dimethyl-5-(3-methylisoquinolin-7-yl)imidazol-2-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(3-isoquinolin-7-yl-2-methyl-1H-1,2,4-triazol-2-ium-5-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[3-(3-methylisoquinolin-7-yl)-2H-pyrrol-5-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;N-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 159905287
1-[2-(1,1-difluoroethyl)piperidin-1-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-[5-(3,4-dimethylpyrazol-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;N-[5-(2-methylpiperidin-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;N-[5-(4-methylpiperidin-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)imidazo[2,1-a]isoquinoline;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 159984147

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 158605096) is 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CC1CCCCN1Cc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2Br)CC1.Cc1[nH]c(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc1-c1ccc2ccncc2c1.Cc1ncc2cc(-c3nc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1.Cn1nc(NC(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.
What is the InChIKey of 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is HWCSWNKUTKRJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O.C27H28F3N7O.C27H27F3N6O.C26H28BrN7O.C26H28F3N9O.C26H29N7O/c1-18-5-3-4-12-37(18)17-21-8-9-23(14-24(21)28(29,30)31)33-27(38)34-26-15-25(36(2)35-26)20-7-6-19-10-11-32-16-22(19)13-20;1-17-24(19-4-3-18-7-8-31-15-21(18)13-19)34-25(32-17)35-26(38)33-22-6-5-20(23(14-22)27(28,29)30)16-37-11-9-36(2)10-12-37;1-35-24(19-6-5-18-9-10-31-16-21(18)13-19)15-25(34-35)33-26(37)32-22-8-7-20(23(14-22)27(28,29)30)17-36-11-3-2-4-12-36;1-32-9-11-34(12-10-32)17-20-5-6-22(14-23(20)27)29-26(35)30-25-15-24(33(2)31-25)19-4-3-18-7-8-28-16-21(18)13-19;1-16-30-14-19-12-17(5-7-22(19)31-16)23-33-24(35-37(23)3)34-25(39)32-20-6-4-18(21(13-20)26(27,28)29)15-38-10-8-36(2)9-11-38;1-31-11-13-33(14-12-31)18-19-3-7-23(8-4-19)28-26(34)29-25-16-24(32(2)30-25)21-6-5-20-9-10-27-17-22(20)15-21/h6-11,13-16,18H,3-5,12,17H2,1-2H3,(H2,33,34,35,38);3-8,13-15H,9-12,16H2,1-2H3,(H3,32,33,34,35,38);5-10,13-16H,2-4,11-12,17H2,1H3,(H2,32,33,34,37);3-8,13-16H,9-12,17H2,1-2H3,(H2,29,30,31,35);4-7,12-14H,8-11,15H2,1-3H3,(H2,32,34,35,39);3-10,15-17H,11-14,18H2,1-2H3,(H2,28,29,30,34).
What are the key properties of 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 3084.28 g/mol, XLogP of 31.26, 30 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158605096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).