5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one

C169H175F13N26O13 — CID 159344319

IUPAC5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1N1CCN(C)CC1.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1N1CCOCC1.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1OC.CNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(C)cc(F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C36H39F3N6O2.C35H36F3N5O3.C34H38FN7O3.C32H31F3N4O3.C32H31F3N4O2/c1-5-33(47)31-23-28(8-11-32(31)45-16-14-43(3)15-17-45)41-35-40-13-12-34(42-35)44(4)29-9-6-25(7-10-29)21-30(46)22-26-18-24(2)19-27(20-26)36(37,38)39;1-4-32(45)30-22-27(7-10-31(30)43-13-15-46-16-14-43)40-34-39-12-11-33(41-34)42(3)28-8-5-24(6-9-28)20-29(44)21-25-17-23(2)18-26(19-25)35(36,37)38;1-23-18-25(35)22-27(19-23)39-34(44)38-26-7-9-28(10-8-26)41(3)32-12-13-37-31(40-32)21-24-6-11-30(29(20-24)33(43)36-2)45-17-16-42-14-4-5-15-42;1-5-28(41)27-19-24(8-11-29(27)42-4)37-31-36-13-12-30(38-31)39(3)25-9-6-21(7-10-25)17-26(40)18-22-14-20(2)15-23(16-22)32(33,34)35;1-5-29(41)28-19-25(9-6-21(28)3)37-31-36-13-12-30(38-31)39(4)26-10-7-22(8-11-26)17-27(40)18-23-14-20(2)15-24(16-23)32(33,34)35/h6-13,18-20,23H,5,14-17,21-22H2,1-4H3,(H,40,41,42);5-12,17-19,22H,4,13-16,20-21H2,1-3H3,(H,39,40,41);6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,36,43)(H2,38,39,44);6-16,19H,5,17-18H2,1-4H3,(H,36,37,38);6-16,19H,5,17-18H2,1-4H3,(H,36,37,38)
InChIKeyLGNJGCNNUULHST-UHFFFAOYSA-N
MW3025.40 g/mol
LogP34.72
Rot. Bonds54

About 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one

5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 159344319) has the molecular formula C169H175F13N26O13 and a molecular weight of 3025.40 g/mol. Its IUPAC name is 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID159344319
Molecular FormulaC169H175F13N26O13
Molecular Weight3025.40 g/mol
Exact Mass3023.36
IUPAC Name5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1N1CCN(C)CC1.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1N1CCOCC1.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1OC.CNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(C)cc(F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C36H39F3N6O2.C35H36F3N5O3.C34H38FN7O3.C32H31F3N4O3.C32H31F3N4O2/c1-5-33(47)31-23-28(8-11-32(31)45-16-14-43(3)15-17-45)41-35-40-13-12-34(42-35)44(4)29-9-6-25(7-10-29)21-30(46)22-26-18-24(2)19-27(20-26)36(37,38)39;1-4-32(45)30-22-27(7-10-31(30)43-13-15-46-16-14-43)40-34-39-12-11-33(41-34)42(3)28-8-5-24(6-9-28)20-29(44)21-25-17-23(2)18-26(19-25)35(36,37)38;1-23-18-25(35)22-27(19-23)39-34(44)38-26-7-9-28(10-8-26)41(3)32-12-13-37-31(40-32)21-24-6-11-30(29(20-24)33(43)36-2)45-17-16-42-14-4-5-15-42;1-5-28(41)27-19-24(8-11-29(27)42-4)37-31-36-13-12-30(38-31)39(3)25-9-6-21(7-10-25)17-26(40)18-22-14-20(2)15-23(16-22)32(33,34)35;1-5-29(41)28-19-25(9-6-21(28)3)37-31-36-13-12-30(38-31)39(4)26-10-7-22(8-11-26)17-27(40)18-23-14-20(2)15-24(16-23)32(33,34)35/h6-13,18-20,23H,5,14-17,21-22H2,1-4H3,(H,40,41,42);5-12,17-19,22H,4,13-16,20-21H2,1-3H3,(H,39,40,41);6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,36,43)(H2,38,39,44);6-16,19H,5,17-18H2,1-4H3,(H,36,37,38);6-16,19H,5,17-18H2,1-4H3,(H,36,37,38)
InChIKeyLGNJGCNNUULHST-UHFFFAOYSA-N
XLogP34.72
TPSA440.66 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds54
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003025.40
LogP ≤ 534.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one with MolForge

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Related Compounds

N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
CID 90936133
3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide
CID 90990081
5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
CID 122456467
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
CID 122456468
5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
CID 134296124
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
CID 134301934
2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 149323508
N-[6-[3-(1,1-difluoroethyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]benzamide;N-[2-[3-(1,1-difluoroethyl)phenyl]quinolin-8-yl]-3-(2-morpholin-4-ylethoxy)benzamide;1-[2-[3-(1-fluoroethyl)phenyl]quinolin-8-yl]-2-[3-(pyrrolidin-1-ylmethyl)anilino]ethanone;2-[2-(1-fluoroethyl)-4-pyridinyl]-N-[3-(morpholin-4-ylmethyl)phenyl]quinoline-8-carboxamide;2-[2-(1-fluoroethyl)-4-pyridinyl]-N-pyrimidin-4-ylquinoline-8-carboxamide;3-(2-piperidin-1-ylethoxy)-N-(2-pyridin-3-ylquinolin-8-yl)benzamide
CID 157127951
6-(azepan-1-yl)-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(1,3-dihydroisoindol-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(4-methyl-1,4-diazepan-1-yl)-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(4-methylpiperazin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(9-oxo-2-azaspiro[4.4]nonan-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;4-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 157205967
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]pent-1-en-3-one;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 157260814
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide;N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;N-[(1R)-1-[4-oxo-3-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 157683650
3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide;4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide;4-methoxy-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide;4-methyl-3-[(4-phenyl-2-pyridinyl)amino]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-5-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 157753450

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one (CID 159344319) is 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one is CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1N1CCN(C)CC1.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1N1CCOCC1.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1OC.CNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(C)cc(F)c4)cc3)n2)ccc1OCCN1CCCC1.
What is the InChIKey of 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is LGNJGCNNUULHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O2.C35H36F3N5O3.C34H38FN7O3.C32H31F3N4O3.C32H31F3N4O2/c1-5-33(47)31-23-28(8-11-32(31)45-16-14-43(3)15-17-45)41-35-40-13-12-34(42-35)44(4)29-9-6-25(7-10-29)21-30(46)22-26-18-24(2)19-27(20-26)36(37,38)39;1-4-32(45)30-22-27(7-10-31(30)43-13-15-46-16-14-43)40-34-39-12-11-33(41-34)42(3)28-8-5-24(6-9-28)20-29(44)21-25-17-23(2)18-26(19-25)35(36,37)38;1-23-18-25(35)22-27(19-23)39-34(44)38-26-7-9-28(10-8-26)41(3)32-12-13-37-31(40-32)21-24-6-11-30(29(20-24)33(43)36-2)45-17-16-42-14-4-5-15-42;1-5-28(41)27-19-24(8-11-29(27)42-4)37-31-36-13-12-30(38-31)39(3)25-9-6-21(7-10-25)17-26(40)18-22-14-20(2)15-23(16-22)32(33,34)35;1-5-29(41)28-19-25(9-6-21(28)3)37-31-36-13-12-30(38-31)39(4)26-10-7-22(8-11-26)17-27(40)18-23-14-20(2)15-24(16-23)32(33,34)35/h6-13,18-20,23H,5,14-17,21-22H2,1-4H3,(H,40,41,42);5-12,17-19,22H,4,13-16,20-21H2,1-3H3,(H,39,40,41);6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,36,43)(H2,38,39,44);6-16,19H,5,17-18H2,1-4H3,(H,36,37,38);6-16,19H,5,17-18H2,1-4H3,(H,36,37,38).
What are the key properties of 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 3025.40 g/mol, XLogP of 34.72, 54 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide;1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one;1-[4-[methyl-[2-(4-morpholin-4-yl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 159344319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).