3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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

C180H205F9N50O10 — CID 165097287

IUPAC3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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)N(C)c3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Nc3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCN(Cc2ccc(NC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(NC(=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/C31H34F3N9O.C31H36F2N8O2.C30H34F2N8O2.C30H35N9O.C29H32F2N8O2.C29H34N8O2/c1-2-41-12-14-42(15-13-41)19-22-6-7-25(17-26(22)31(32,33)34)39-29(44)21-4-3-5-24(16-21)40-30-35-10-11-43(30)28-18-27(36-20-37-28)38-23-8-9-23;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;1-4-39-11-6-9-24(39)18-34-26-17-27(36-19-35-26)40-12-10-33-29(40)38-23-13-20(14-25(16-23)42-3)28(41)37-22-8-5-7-21(15-22)30(2,31)32;1-2-37-14-16-38(17-15-37)20-22-6-8-25(9-7-22)35-29(40)23-4-3-5-26(18-23)36-30-31-12-13-39(30)28-19-27(32-21-33-28)34-24-10-11-24;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/h3-7,10-11,16-18,20,23H,2,8-9,12-15,19H2,1H3,(H,35,40)(H,39,44)(H,36,37,38);6,8-9,11,13-18,20,25H,5,7,10,12,19H2,1-4H3,(H,34,38)(H,35,36,37);5,7-8,10,12-17,19,24H,4,6,9,11,18H2,1-3H3,(H,33,38)(H,37,41)(H,34,35,36);3-9,12-13,18-19,21,24H,2,10-11,14-17,20H2,1H3,(H,31,36)(H,35,40)(H,32,33,34);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)
InChIKeyXSINJMISZKIXKH-UHFFFAOYSA-N
MW3399.94 g/mol
LogP30.93
Rot. Bonds63

About 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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

3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 165097287) has the molecular formula C180H205F9N50O10 and a molecular weight of 3399.94 g/mol. Its IUPAC name is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 CID165097287
Molecular FormulaC180H205F9N50O10
Molecular Weight3399.94 g/mol
Exact Mass3397.69
IUPAC Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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)N(C)c3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Nc3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCN(Cc2ccc(NC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(NC(=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/C31H34F3N9O.C31H36F2N8O2.C30H34F2N8O2.C30H35N9O.C29H32F2N8O2.C29H34N8O2/c1-2-41-12-14-42(15-13-41)19-22-6-7-25(17-26(22)31(32,33)34)39-29(44)21-4-3-5-24(16-21)40-30-35-10-11-43(30)28-18-27(36-20-37-28)38-23-8-9-23;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;1-4-39-11-6-9-24(39)18-34-26-17-27(36-19-35-26)40-12-10-33-29(40)38-23-13-20(14-25(16-23)42-3)28(41)37-22-8-5-7-21(15-22)30(2,31)32;1-2-37-14-16-38(17-15-37)20-22-6-8-25(9-7-22)35-29(40)23-4-3-5-26(18-23)36-30-31-12-13-39(30)28-19-27(32-21-33-28)34-24-10-11-24;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/h3-7,10-11,16-18,20,23H,2,8-9,12-15,19H2,1H3,(H,35,40)(H,39,44)(H,36,37,38);6,8-9,11,13-18,20,25H,5,7,10,12,19H2,1-4H3,(H,34,38)(H,35,36,37);5,7-8,10,12-17,19,24H,4,6,9,11,18H2,1-3H3,(H,33,38)(H,37,41)(H,34,35,36);3-9,12-13,18-19,21,24H,2,10-11,14-17,20H2,1H3,(H,31,36)(H,35,40)(H,32,33,34);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)
InChIKeyXSINJMISZKIXKH-UHFFFAOYSA-N
XLogP30.93
TPSA625.82 Ų
H-Bond Donors16
H-Bond Acceptors54
Rotatable Bonds63
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003399.94
LogP ≤ 530.93
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1054

Analyze 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
CID 11541824
3-[1-ethyl-7-[(6-methylpyridin-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
CID 59711907
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
CID 118687976
3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118687986
[2-[2-[(3aS,7aR)-6-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 129230255
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[2-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-ethyl-7-methoxybenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230256
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
CID 130232050
N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 130232195
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone;1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone
CID 145329766
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 145329807
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazol-5-yl]methanone
CID 145329897
[(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 145329940

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 165097287) is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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)N(C)c3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Nc3cccc(C(C)(F)F)c3)c2)ncn1.CCN1CCN(Cc2ccc(NC(=O)c3cccc(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc2)CC1.CCN1CCN(Cc2ccc(NC(=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 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 XSINJMISZKIXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O.C31H36F2N8O2.C30H34F2N8O2.C30H35N9O.C29H32F2N8O2.C29H34N8O2/c1-2-41-12-14-42(15-13-41)19-22-6-7-25(17-26(22)31(32,33)34)39-29(44)21-4-3-5-24(16-21)40-30-35-10-11-43(30)28-18-27(36-20-37-28)38-23-8-9-23;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;1-4-39-11-6-9-24(39)18-34-26-17-27(36-19-35-26)40-12-10-33-29(40)38-23-13-20(14-25(16-23)42-3)28(41)37-22-8-5-7-21(15-22)30(2,31)32;1-2-37-14-16-38(17-15-37)20-22-6-8-25(9-7-22)35-29(40)23-4-3-5-26(18-23)36-30-31-12-13-39(30)28-19-27(32-21-33-28)34-24-10-11-24;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/h3-7,10-11,16-18,20,23H,2,8-9,12-15,19H2,1H3,(H,35,40)(H,39,44)(H,36,37,38);6,8-9,11,13-18,20,25H,5,7,10,12,19H2,1-4H3,(H,34,38)(H,35,36,37);5,7-8,10,12-17,19,24H,4,6,9,11,18H2,1-3H3,(H,33,38)(H,37,41)(H,34,35,36);3-9,12-13,18-19,21,24H,2,10-11,14-17,20H2,1H3,(H,31,36)(H,35,40)(H,32,33,34);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 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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?
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 3399.94 g/mol, XLogP of 30.93, 63 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide;3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide;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;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 165097287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).