1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

C248H283F12N63O13 — CID 158356893

IUPAC1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Cc3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)N(C)c3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCN(Cc2ccc(CC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(CC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(CC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1.COc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)N(C)c2cccc(C)c2)c1.COc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)Nc2cccc(C(C)(F)F)c2)c1
InChIInChI=1S/C33H37F3N8O2.C32H35F3N8O.C32H38N8O.C31H36F2N8O2.C31H35F2N7O2.C31H36N8O.C29H32F2N8O2.C29H34N8O2/c1-3-42-10-12-43(13-11-42)20-23-5-4-22(14-28(23)33(34,35)36)15-29(45)24-16-26(18-27(17-24)46-2)41-32-37-8-9-44(32)31-19-30(38-21-39-31)40-25-6-7-25;1-2-41-12-14-42(15-13-41)20-24-7-6-22(16-27(24)32(33,34)35)17-28(44)23-4-3-5-26(18-23)40-31-36-10-11-43(31)30-19-29(37-21-38-30)39-25-8-9-25;1-3-38-14-16-39(17-15-38)21-25-7-5-24(6-8-25)18-29(41)26-9-4-23(2)28(19-26)37-32-33-12-13-40(32)31-20-30(34-22-35-31)36-27-10-11-27;1-5-40-12-7-10-25(40)19-35-27-18-28(37-20-36-27)41-13-11-34-30(41)38-23-14-21(15-26(17-23)43-4)29(42)39(3)24-9-6-8-22(16-24)31(2,32)33;1-4-39-11-6-9-25(39)19-35-28-18-29(37-20-36-28)40-12-10-34-30(40)38-24-15-22(16-26(17-24)42-3)27(41)14-21-7-5-8-23(13-21)31(2,32)33;1-2-37-14-16-38(17-15-37)21-24-8-6-23(7-9-24)18-28(40)25-4-3-5-27(19-25)36-31-32-12-13-39(31)30-20-29(33-22-34-30)35-26-10-11-26;1-29(30,31)21-6-5-7-22(16-21)36-27(40)20-14-23(17-24(15-20)41-2)37-28-33-9-13-39(28)26-18-25(34-19-35-26)32-8-12-38-10-3-4-11-38;1-21-7-6-8-24(15-21)35(2)28(38)22-16-23(18-25(17-22)39-3)34-29-31-10-14-37(29)27-19-26(32-20-33-27)30-9-13-36-11-4-5-12-36/h4-5,8-9,14,16-19,21,25H,3,6-7,10-13,15,20H2,1-2H3,(H,37,41)(H,38,39,40);3-7,10-11,16,18-19,21,25H,2,8-9,12-15,17,20H2,1H3,(H,36,40)(H,37,38,39);4-9,12-13,19-20,22,27H,3,10-11,14-18,21H2,1-2H3,(H,33,37)(H,34,35,36);6,8-9,11,13-18,20,25H,5,7,10,12,19H2,1-4H3,(H,34,38)(H,35,36,37);5,7-8,10,12-13,15-18,20,25H,4,6,9,11,14,19H2,1-3H3,(H,34,38)(H,35,36,37);3-9,12-13,19-20,22,26H,2,10-11,14-18,21H2,1H3,(H,32,36)(H,33,34,35);5-7,9,13-19H,3-4,8,10-12H2,1-2H3,(H,33,37)(H,36,40)(H,32,34,35);6-8,10,14-20H,4-5,9,11-13H2,1-3H3,(H,31,34)(H,30,32,33)
InChIKeyGSZHTXNQVVVREX-UHFFFAOYSA-N
MW4582.40 g/mol
LogP41.87
Rot. Bonds89

About 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (PubChem CID 158356893) has the molecular formula C248H283F12N63O13 and a molecular weight of 4582.40 g/mol. Its IUPAC name is 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound Name1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
PubChem CID158356893
Molecular FormulaC248H283F12N63O13
Molecular Weight4582.40 g/mol
Exact Mass4579.32
IUPAC Name1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Cc3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)N(C)c3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCN(Cc2ccc(CC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(CC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(CC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1.COc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)N(C)c2cccc(C)c2)c1.COc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)Nc2cccc(C(C)(F)F)c2)c1
InChIInChI=1S/C33H37F3N8O2.C32H35F3N8O.C32H38N8O.C31H36F2N8O2.C31H35F2N7O2.C31H36N8O.C29H32F2N8O2.C29H34N8O2/c1-3-42-10-12-43(13-11-42)20-23-5-4-22(14-28(23)33(34,35)36)15-29(45)24-16-26(18-27(17-24)46-2)41-32-37-8-9-44(32)31-19-30(38-21-39-31)40-25-6-7-25;1-2-41-12-14-42(15-13-41)20-24-7-6-22(16-27(24)32(33,34)35)17-28(44)23-4-3-5-26(18-23)40-31-36-10-11-43(31)30-19-29(37-21-38-30)39-25-8-9-25;1-3-38-14-16-39(17-15-38)21-25-7-5-24(6-8-25)18-29(41)26-9-4-23(2)28(19-26)37-32-33-12-13-40(32)31-20-30(34-22-35-31)36-27-10-11-27;1-5-40-12-7-10-25(40)19-35-27-18-28(37-20-36-27)41-13-11-34-30(41)38-23-14-21(15-26(17-23)43-4)29(42)39(3)24-9-6-8-22(16-24)31(2,32)33;1-4-39-11-6-9-25(39)19-35-28-18-29(37-20-36-28)40-12-10-34-30(40)38-24-15-22(16-26(17-24)42-3)27(41)14-21-7-5-8-23(13-21)31(2,32)33;1-2-37-14-16-38(17-15-37)21-24-8-6-23(7-9-24)18-28(40)25-4-3-5-27(19-25)36-31-32-12-13-39(31)30-20-29(33-22-34-30)35-26-10-11-26;1-29(30,31)21-6-5-7-22(16-21)36-27(40)20-14-23(17-24(15-20)41-2)37-28-33-9-13-39(28)26-18-25(34-19-35-26)32-8-12-38-10-3-4-11-38;1-21-7-6-8-24(15-21)35(2)28(38)22-16-23(18-25(17-22)39-3)34-29-31-10-14-37(29)27-19-26(32-20-33-27)30-9-13-36-11-4-5-12-36/h4-5,8-9,14,16-19,21,25H,3,6-7,10-13,15,20H2,1-2H3,(H,37,41)(H,38,39,40);3-7,10-11,16,18-19,21,25H,2,8-9,12-15,17,20H2,1H3,(H,36,40)(H,37,38,39);4-9,12-13,19-20,22,27H,3,10-11,14-18,21H2,1-2H3,(H,33,37)(H,34,35,36);6,8-9,11,13-18,20,25H,5,7,10,12,19H2,1-4H3,(H,34,38)(H,35,36,37);5,7-8,10,12-13,15-18,20,25H,4,6,9,11,14,19H2,1-3H3,(H,34,38)(H,35,36,37);3-9,12-13,19-20,22,26H,2,10-11,14-18,21H2,1H3,(H,32,36)(H,33,34,35);5-7,9,13-19H,3-4,8,10-12H2,1-2H3,(H,33,37)(H,36,40)(H,32,34,35);6-8,10,14-20H,4-5,9,11-13H2,1-3H3,(H,31,34)(H,30,32,33)
InChIKeyGSZHTXNQVVVREX-UHFFFAOYSA-N
XLogP41.87
TPSA781.38 Ų
H-Bond Donors17
H-Bond Acceptors73
Rotatable Bonds89
Heavy Atoms336
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004582.40
LogP ≤ 541.87
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1073

Analyze 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide with MolForge

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What is the IUPAC name of 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The IUPAC name of 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (CID 158356893) is 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.
What is the SMILES notation for 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The canonical SMILES for 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Cc3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)N(C)c3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCN(Cc2ccc(CC(=O)c3cc(Nc4nccn4-c4cc(NC5CC5)ncn4)cc(OC)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(CC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(CC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1.COc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)N(C)c2cccc(C)c2)c1.COc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)Nc2cccc(C(C)(F)F)c2)c1.
What is the InChIKey of 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The InChIKey is GSZHTXNQVVVREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O2.C32H35F3N8O.C32H38N8O.C31H36F2N8O2.C31H35F2N7O2.C31H36N8O.C29H32F2N8O2.C29H34N8O2/c1-3-42-10-12-43(13-11-42)20-23-5-4-22(14-28(23)33(34,35)36)15-29(45)24-16-26(18-27(17-24)46-2)41-32-37-8-9-44(32)31-19-30(38-21-39-31)40-25-6-7-25;1-2-41-12-14-42(15-13-41)20-24-7-6-22(16-27(24)32(33,34)35)17-28(44)23-4-3-5-26(18-23)40-31-36-10-11-43(31)30-19-29(37-21-38-30)39-25-8-9-25;1-3-38-14-16-39(17-15-38)21-25-7-5-24(6-8-25)18-29(41)26-9-4-23(2)28(19-26)37-32-33-12-13-40(32)31-20-30(34-22-35-31)36-27-10-11-27;1-5-40-12-7-10-25(40)19-35-27-18-28(37-20-36-27)41-13-11-34-30(41)38-23-14-21(15-26(17-23)43-4)29(42)39(3)24-9-6-8-22(16-24)31(2,32)33;1-4-39-11-6-9-25(39)19-35-28-18-29(37-20-36-28)40-12-10-34-30(40)38-24-15-22(16-26(17-24)42-3)27(41)14-21-7-5-8-23(13-21)31(2,32)33;1-2-37-14-16-38(17-15-37)21-24-8-6-23(7-9-24)18-28(40)25-4-3-5-27(19-25)36-31-32-12-13-39(31)30-20-29(33-22-34-30)35-26-10-11-26;1-29(30,31)21-6-5-7-22(16-21)36-27(40)20-14-23(17-24(15-20)41-2)37-28-33-9-13-39(28)26-18-25(34-19-35-26)32-8-12-38-10-3-4-11-38;1-21-7-6-8-24(15-21)35(2)28(38)22-16-23(18-25(17-22)39-3)34-29-31-10-14-37(29)27-19-26(32-20-33-27)30-9-13-36-11-4-5-12-36/h4-5,8-9,14,16-19,21,25H,3,6-7,10-13,15,20H2,1-2H3,(H,37,41)(H,38,39,40);3-7,10-11,16,18-19,21,25H,2,8-9,12-15,17,20H2,1H3,(H,36,40)(H,37,38,39);4-9,12-13,19-20,22,27H,3,10-11,14-18,21H2,1-2H3,(H,33,37)(H,34,35,36);6,8-9,11,13-18,20,25H,5,7,10,12,19H2,1-4H3,(H,34,38)(H,35,36,37);5,7-8,10,12-13,15-18,20,25H,4,6,9,11,14,19H2,1-3H3,(H,34,38)(H,35,36,37);3-9,12-13,19-20,22,26H,2,10-11,14-18,21H2,1H3,(H,32,36)(H,33,34,35);5-7,9,13-19H,3-4,8,10-12H2,1-2H3,(H,33,37)(H,36,40)(H,32,34,35);6-8,10,14-20H,4-5,9,11-13H2,1-3H3,(H,31,34)(H,30,32,33).
What are the key properties of 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide has a molecular weight of 4582.40 g/mol, XLogP of 41.87, 89 rotatable bonds, 17 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 158356893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).