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

C164H187F9N46O6 — CID 159369729

IUPAC1-[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
SMILESC.CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5ccnc(N)c5c4)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc(NC(=O)Nc2cc(-c3ccc4ccnc(N)c4c3)n(C)n2)ccc1CN1CCN(C)CC1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C)c4)nn3C)cc2cn1.Cc1ccc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2n1.Cc1ncc2cc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cnc2n1.Cc1ncc2cc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)nn3C)ccc2n1
InChIInChI=1S/2C28H30F3N7O.C28H33N7O.C27H32N8O.C26H28F3N9O.C26H30N8O.CH4/c1-18-4-5-19-6-7-20(14-24(19)32-18)25-16-26(35-37(25)3)34-27(39)33-22-9-8-21(23(15-22)28(29,30)31)17-38-12-10-36(2)11-13-38;1-36-9-11-38(12-10-36)17-21-4-3-18(13-23(21)28(29,30)31)14-26(39)34-25-16-24(37(2)35-25)20-6-5-19-7-8-33-27(32)22(19)15-20;1-19-13-25(8-7-23(19)18-35-11-9-33(3)10-12-35)30-28(36)31-27-16-26(34(4)32-27)22-6-5-21-14-20(2)29-17-24(21)15-22;1-18-14-22(7-6-21(18)17-35-12-10-33(2)11-13-35)30-27(36)31-25-16-24(34(3)32-25)20-5-4-19-8-9-29-26(28)23(19)15-20;1-16-30-14-19-10-18(13-31-24(19)32-16)22-12-23(35-37(22)3)34-25(39)33-20-5-4-17(21(11-20)26(27,28)29)15-38-8-6-36(2)7-9-38;1-18-27-16-21-14-20(6-9-23(21)28-18)24-15-25(31-33(24)3)30-26(35)29-22-7-4-19(5-8-22)17-34-12-10-32(2)11-13-34;/h4-9,14-16H,10-13,17H2,1-3H3,(H2,33,34,35,39);3-8,13,15-16H,9-12,14,17H2,1-2H3,(H2,32,33)(H,34,35,39);5-8,13-17H,9-12,18H2,1-4H3,(H2,30,31,32,36);4-9,14-16H,10-13,17H2,1-3H3,(H2,28,29)(H2,30,31,32,36);4-5,10-14H,6-9,15H2,1-3H3,(H2,33,34,35,39);4-9,14-16H,10-13,17H2,1-3H3,(H2,29,30,31,35);1H4
InChIKeyLJOYEQORFFSCSU-UHFFFAOYSA-N
MW3069.60 g/mol
LogP26.59
Rot. Bonds31

About 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

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 (PubChem CID 159369729) has the molecular formula C164H187F9N46O6 and a molecular weight of 3069.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159369729
Molecular FormulaC164H187F9N46O6
Molecular Weight3069.60 g/mol
Exact Mass3067.56
IUPAC Name1-[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
SMILESC.CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5ccnc(N)c5c4)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc(NC(=O)Nc2cc(-c3ccc4ccnc(N)c4c3)n(C)n2)ccc1CN1CCN(C)CC1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C)c4)nn3C)cc2cn1.Cc1ccc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2n1.Cc1ncc2cc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cnc2n1.Cc1ncc2cc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)nn3C)ccc2n1
InChIInChI=1S/2C28H30F3N7O.C28H33N7O.C27H32N8O.C26H28F3N9O.C26H30N8O.CH4/c1-18-4-5-19-6-7-20(14-24(19)32-18)25-16-26(35-37(25)3)34-27(39)33-22-9-8-21(23(15-22)28(29,30)31)17-38-12-10-36(2)11-13-38;1-36-9-11-38(12-10-36)17-21-4-3-18(13-23(21)28(29,30)31)14-26(39)34-25-16-24(37(2)35-25)20-6-5-19-7-8-33-27(32)22(19)15-20;1-19-13-25(8-7-23(19)18-35-11-9-33(3)10-12-35)30-28(36)31-27-16-26(34(4)32-27)22-6-5-21-14-20(2)29-17-24(21)15-22;1-18-14-22(7-6-21(18)17-35-12-10-33(2)11-13-35)30-27(36)31-25-16-24(34(3)32-25)20-5-4-19-8-9-29-26(28)23(19)15-20;1-16-30-14-19-10-18(13-31-24(19)32-16)22-12-23(35-37(22)3)34-25(39)33-20-5-4-17(21(11-20)26(27,28)29)15-38-8-6-36(2)7-9-38;1-18-27-16-21-14-20(6-9-23(21)28-18)24-15-25(31-33(24)3)30-26(35)29-22-7-4-19(5-8-22)17-34-12-10-32(2)11-13-34;/h4-9,14-16H,10-13,17H2,1-3H3,(H2,33,34,35,39);3-8,13,15-16H,9-12,14,17H2,1-2H3,(H2,32,33)(H,34,35,39);5-8,13-17H,9-12,18H2,1-4H3,(H2,30,31,32,36);4-9,14-16H,10-13,17H2,1-3H3,(H2,28,29)(H2,30,31,32,36);4-5,10-14H,6-9,15H2,1-3H3,(H2,33,34,35,39);4-9,14-16H,10-13,17H2,1-3H3,(H2,29,30,31,35);1H4
InChIKeyLJOYEQORFFSCSU-UHFFFAOYSA-N
XLogP26.59
TPSA548.60 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds31
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003069.60
LogP ≤ 526.59
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Analyze 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 with MolForge

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Related Compounds

N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 88996442
5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 123927541
5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,7-dimethyl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
CID 132181501
3-[7-(difluoromethyl)-6-[1-[2-[[3-[6-[1-methyl-5-[[4-[2-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrazol-1-yl]methyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)indazole-5-carbonyl]amino]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)indazole-5-carboxamide
CID 132181733
N-[5-(2-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 134564790
2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide
CID 134564818
1-[4-[(5-Methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea
CID 134564823
N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 134576461
N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 134576462
N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide
CID 137352440
4-[3-[1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]-3-(trifluoromethyl)indazol-5-yl]-6-[[7-[3-[[1-(trifluoromethyl)isoquinolin-6-yl]amino]-1H-pyrazolo[3,4-b]pyrazin-5-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]morpholin-3-one
CID 137551823
2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 138655261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5ccnc(N)c5c4)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc(NC(=O)Nc2cc(-c3ccc4ccnc(N)c4c3)n(C)n2)ccc1CN1CCN(C)CC1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C)c4)nn3C)cc2cn1.Cc1ccc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2n1.Cc1ncc2cc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cnc2n1.Cc1ncc2cc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)nn3C)ccc2n1.
What is the InChIKey of 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?
The InChIKey is LJOYEQORFFSCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30F3N7O.C28H33N7O.C27H32N8O.C26H28F3N9O.C26H30N8O.CH4/c1-18-4-5-19-6-7-20(14-24(19)32-18)25-16-26(35-37(25)3)34-27(39)33-22-9-8-21(23(15-22)28(29,30)31)17-38-12-10-36(2)11-13-38;1-36-9-11-38(12-10-36)17-21-4-3-18(13-23(21)28(29,30)31)14-26(39)34-25-16-24(37(2)35-25)20-6-5-19-7-8-33-27(32)22(19)15-20;1-19-13-25(8-7-23(19)18-35-11-9-33(3)10-12-35)30-28(36)31-27-16-26(34(4)32-27)22-6-5-21-14-20(2)29-17-24(21)15-22;1-18-14-22(7-6-21(18)17-35-12-10-33(2)11-13-35)30-27(36)31-25-16-24(34(3)32-25)20-5-4-19-8-9-29-26(28)23(19)15-20;1-16-30-14-19-10-18(13-31-24(19)32-16)22-12-23(35-37(22)3)34-25(39)33-20-5-4-17(21(11-20)26(27,28)29)15-38-8-6-36(2)7-9-38;1-18-27-16-21-14-20(6-9-23(21)28-18)24-15-25(31-33(24)3)30-26(35)29-22-7-4-19(5-8-22)17-34-12-10-32(2)11-13-34;/h4-9,14-16H,10-13,17H2,1-3H3,(H2,33,34,35,39);3-8,13,15-16H,9-12,14,17H2,1-2H3,(H2,32,33)(H,34,35,39);5-8,13-17H,9-12,18H2,1-4H3,(H2,30,31,32,36);4-9,14-16H,10-13,17H2,1-3H3,(H2,28,29)(H2,30,31,32,36);4-5,10-14H,6-9,15H2,1-3H3,(H2,33,34,35,39);4-9,14-16H,10-13,17H2,1-3H3,(H2,29,30,31,35);1H4.
What are the key properties of 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?
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 has a molecular weight of 3069.60 g/mol, XLogP of 26.59, 31 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159369729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).