tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole

C161H178F5N29O14S3 — CID 158611228

IUPACtert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole
SMILESCC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)c2F)C1.CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(OCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)n3)c2F)C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)n3)ccc2C1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(CN5CCN(CCO)CC5)c4)n3)ccc2[nH]1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(CN5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2[nH]1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(OS(C)(=O)=O)c4)n3)ccc2[nH]1
InChIInChI=1S/C31H37FN6O3.C31H38N6O3.C28H32FN5O.C27H30FN5O2S.C22H21FN4O2S.C22H20FN3O3S/c1-21-18-22-8-9-26(28(32)25(22)19-21)35-27-10-11-33-29(36-27)34-23-6-5-7-24(20-23)40-17-16-37-12-14-38(15-13-37)30(39)41-31(2,3)4;1-22-18-23-8-9-26(20-24(23)19-22)33-28-10-11-32-29(35-28)34-25-6-5-7-27(21-25)39-17-16-36-12-14-37(15-13-36)30(38)40-31(2,3)4;1-20-15-25-26(31-20)6-5-23(28(25)29)18-24-7-8-30-27(32-24)17-21-3-2-4-22(16-21)19-34-11-9-33(10-12-34)13-14-35;1-19-14-24-25(30-19)7-6-22(27(24)28)17-23-8-9-29-26(31-23)16-20-4-3-5-21(15-20)18-32-10-12-33(13-11-32)36(2,34)35;1-14-10-16-6-7-19(21(23)18(16)11-14)26-20-8-9-24-22(27-20)25-17-5-3-4-15(12-17)13-30(2,28)29;1-14-10-19-20(25-14)7-6-16(22(19)23)13-17-8-9-24-21(26-17)12-15-4-3-5-18(11-15)29-30(2,27)28/h5-11,19-20H,12-18H2,1-4H3,(H2,33,34,35,36);5-11,19-21H,12-18H2,1-4H3,(H2,32,33,34,35);2-8,15-16,31,35H,9-14,17-19H2,1H3;3-9,14-15,30H,10-13,16-18H2,1-2H3;3-9,11-12H,10,13H2,1-2H3,(H2,24,25,26,27);3-11,25H,12-13H2,1-2H3
InChIKeyHWVZSXZGOWBLHW-UHFFFAOYSA-N
MW2934.57 g/mol
LogP27.74
Rot. Bonds43

About tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole

tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole (PubChem CID 158611228) has the molecular formula C161H178F5N29O14S3 and a molecular weight of 2934.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole
PubChem CID158611228
Molecular FormulaC161H178F5N29O14S3
Molecular Weight2934.57 g/mol
Exact Mass2932.32
IUPAC Nametert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole
SMILESCC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)c2F)C1.CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(OCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)n3)c2F)C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)n3)ccc2C1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(CN5CCN(CCO)CC5)c4)n3)ccc2[nH]1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(CN5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2[nH]1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(OS(C)(=O)=O)c4)n3)ccc2[nH]1
InChIInChI=1S/C31H37FN6O3.C31H38N6O3.C28H32FN5O.C27H30FN5O2S.C22H21FN4O2S.C22H20FN3O3S/c1-21-18-22-8-9-26(28(32)25(22)19-21)35-27-10-11-33-29(36-27)34-23-6-5-7-24(20-23)40-17-16-37-12-14-38(15-13-37)30(39)41-31(2,3)4;1-22-18-23-8-9-26(20-24(23)19-22)33-28-10-11-32-29(35-28)34-25-6-5-7-27(21-25)39-17-16-36-12-14-37(15-13-36)30(38)40-31(2,3)4;1-20-15-25-26(31-20)6-5-23(28(25)29)18-24-7-8-30-27(32-24)17-21-3-2-4-22(16-21)19-34-11-9-33(10-12-34)13-14-35;1-19-14-24-25(30-19)7-6-22(27(24)28)17-23-8-9-29-26(31-23)16-20-4-3-5-21(15-20)18-32-10-12-33(13-11-32)36(2,34)35;1-14-10-16-6-7-19(21(23)18(16)11-14)26-20-8-9-24-22(27-20)25-17-5-3-4-15(12-17)13-30(2,28)29;1-14-10-19-20(25-14)7-6-16(22(19)23)13-17-8-9-24-21(26-17)12-15-4-3-5-18(11-15)29-30(2,27)28/h5-11,19-20H,12-18H2,1-4H3,(H2,33,34,35,36);5-11,19-21H,12-18H2,1-4H3,(H2,32,33,34,35);2-8,15-16,31,35H,9-14,17-19H2,1H3;3-9,14-15,30H,10-13,16-18H2,1-2H3;3-9,11-12H,10,13H2,1-2H3,(H2,24,25,26,27);3-11,25H,12-13H2,1-2H3
InChIKeyHWVZSXZGOWBLHW-UHFFFAOYSA-N
XLogP27.74
TPSA503.09 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds43
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002934.57
LogP ≤ 527.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[3-cyano-1-(cyclopropylmethyl)-6-[(3-fluoro-2-pyridinyl)oxy]indol-2-yl]-3-methylphenyl]propane-1-sulfonamide;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2,6-difluorophenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-(trifluoromethoxy)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]-3-methylphenyl]carbamate;1-(cyclopropylmethyl)-6-(2-methylsulfonylethoxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;1-(cyclopropylmethyl)-6-(3-methylsulfonylpropoxy)-2-[4-(propan-2-ylamino)phenyl]indole-3-carbonitrile;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2,6-difluorophenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-(trifluoromethoxy)phenyl]carbamate
CID 157344993
CID 157490184
CID 157490184
N-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(piperidin-4-ylmethoxy)phenyl]pyrimidine-2,4-diamine;[1-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]methanol;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one;1,1,1-trifluoro-N-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methanesulfonamide
CID 158182040
(E)-N,N-dimethyl-3-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-(2-methoxyethoxy)phenyl]-4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-amine;4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine;3-[3-[[4-[(2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylpropan-1-one;2-[1-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]ethanol;2-methyl-5-[2-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-4-yl]oxy-1H-indole;sulfane
CID 157385006
4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfonamide;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 157505623
2-N-[3-[3-(dimethylamino)propoxy]phenyl]-4-N-(4-fluoro-2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[2-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-fluoro-2-methyl-5-[[2-[[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole
CID 157706165
CID 157813314
CID 157813314
2-[1-[[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]ethanol;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine;1-[[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-ol;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-(3-piperidin-3-yloxyphenyl)pyrimidine-2,4-diamine;2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenoxy]ethanol;4-fluoro-2-methyl-5-[[2-[[3-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole
CID 158008900
azane;4-[2-cyano-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinate;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 158061168
CID 158162317
CID 158162317
2-N-cyclohexyl-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;N-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[5-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]-2-pyridinyl]methanesulfonamide;N-[2-(4-fluorophenoxy)pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;2-N-(2-methoxy-4-pyridinyl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine;2-N-(2-methoxypyrimidin-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine;N-[5-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]-2-pyridinyl]methanesulfonamide;2-methyl-N-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1H-indol-5-amine
CID 158235407
CID 158756616
CID 158756616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole?
The IUPAC name of tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole (CID 158611228) is tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole.
What is the SMILES notation for tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole?
The canonical SMILES for tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole is CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)c2F)C1.CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(OCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)n3)c2F)C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCN(C(=O)OC(C)(C)C)CC5)c4)n3)ccc2C1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(CN5CCN(CCO)CC5)c4)n3)ccc2[nH]1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(CN5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2[nH]1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(OS(C)(=O)=O)c4)n3)ccc2[nH]1.
What is the InChIKey of tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole?
The InChIKey is HWVZSXZGOWBLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3.C31H38N6O3.C28H32FN5O.C27H30FN5O2S.C22H21FN4O2S.C22H20FN3O3S/c1-21-18-22-8-9-26(28(32)25(22)19-21)35-27-10-11-33-29(36-27)34-23-6-5-7-24(20-23)40-17-16-37-12-14-38(15-13-37)30(39)41-31(2,3)4;1-22-18-23-8-9-26(20-24(23)19-22)33-28-10-11-32-29(35-28)34-25-6-5-7-27(21-25)39-17-16-36-12-14-37(15-13-36)30(38)40-31(2,3)4;1-20-15-25-26(31-20)6-5-23(28(25)29)18-24-7-8-30-27(32-24)17-21-3-2-4-22(16-21)19-34-11-9-33(10-12-34)13-14-35;1-19-14-24-25(30-19)7-6-22(27(24)28)17-23-8-9-29-26(31-23)16-20-4-3-5-21(15-20)18-32-10-12-33(13-11-32)36(2,34)35;1-14-10-16-6-7-19(21(23)18(16)11-14)26-20-8-9-24-22(27-20)25-17-5-3-4-15(12-17)13-30(2,28)29;1-14-10-19-20(25-14)7-6-16(22(19)23)13-17-8-9-24-21(26-17)12-15-4-3-5-18(11-15)29-30(2,27)28/h5-11,19-20H,12-18H2,1-4H3,(H2,33,34,35,36);5-11,19-21H,12-18H2,1-4H3,(H2,32,33,34,35);2-8,15-16,31,35H,9-14,17-19H2,1H3;3-9,14-15,30H,10-13,16-18H2,1-2H3;3-9,11-12H,10,13H2,1-2H3,(H2,24,25,26,27);3-11,25H,12-13H2,1-2H3.
What are the key properties of tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole?
tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole has a molecular weight of 2934.57 g/mol, XLogP of 27.74, 43 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenoxy]ethyl]piperazine-1-carboxylate;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine;[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl] methanesulfonate;2-[4-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]methyl]piperazin-1-yl]ethanol;4-fluoro-2-methyl-5-[[2-[[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole is sourced from PubChem (CID 158611228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).