N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C163H189F6N41O7 — CID 159473391

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NC(=O)Nc2ccccc2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(=O)N2CCCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C30H31F3N8O.C29H32N8O.C27H35N7O.C27H32N6O2.C26H33N7O.C24H26F3N5O/c1-20-19-34-28(36-22-9-11-26(12-10-22)41-15-13-40(2)14-16-41)39-27(20)35-24-7-4-8-25(18-24)38-29(42)37-23-6-3-5-21(17-23)30(31,32)33;1-21-20-30-28(32-23-11-13-26(14-12-23)37-17-15-36(2)16-18-37)35-27(21)31-24-9-6-10-25(19-24)34-29(38)33-22-7-4-3-5-8-22;1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(5)14-16-34)31-24(19)29-22-8-6-7-20(17-22)25(35)32-27(2,3)4;1-19-18-29-27(31-21-7-9-23(10-8-21)35-24-11-13-28-14-12-24)32-25(19)30-22-6-4-5-20(17-22)26(34)33-15-2-3-16-33;1-18(2)28-25(34)20-6-5-7-22(16-20)29-24-19(3)17-27-26(31-24)30-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-15-14-29-23(30-17-6-8-18(9-7-17)33-19-10-12-28-13-11-19)32-22(15)31-21-5-3-4-20(16(21)2)24(25,26)27/h3-12,17-19H,13-16H2,1-2H3,(H2,37,38,42)(H2,34,35,36,39);3-14,19-20H,15-18H2,1-2H3,(H2,33,34,38)(H2,30,31,32,35);6-12,17-18H,13-16H2,1-5H3,(H,32,35)(H2,28,29,30,31);4-10,17-18,24,28H,2-3,11-16H2,1H3,(H2,29,30,31,32);5-11,16-18H,12-15H2,1-4H3,(H,28,34)(H2,27,29,30,31);3-9,14,19,28H,10-13H2,1-2H3,(H2,29,30,31,32)
InChIKeyLWBPXHCMASCWBP-UHFFFAOYSA-N
MW2948.57 g/mol
LogP31.44
Rot. Bonds40

About N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 159473391) has the molecular formula C163H189F6N41O7 and a molecular weight of 2948.57 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID159473391
Molecular FormulaC163H189F6N41O7
Molecular Weight2948.57 g/mol
Exact Mass2946.56
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NC(=O)Nc2ccccc2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(=O)N2CCCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C30H31F3N8O.C29H32N8O.C27H35N7O.C27H32N6O2.C26H33N7O.C24H26F3N5O/c1-20-19-34-28(36-22-9-11-26(12-10-22)41-15-13-40(2)14-16-41)39-27(20)35-24-7-4-8-25(18-24)38-29(42)37-23-6-3-5-21(17-23)30(31,32)33;1-21-20-30-28(32-23-11-13-26(14-12-23)37-17-15-36(2)16-18-37)35-27(21)31-24-9-6-10-25(19-24)34-29(38)33-22-7-4-3-5-8-22;1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(5)14-16-34)31-24(19)29-22-8-6-7-20(17-22)25(35)32-27(2,3)4;1-19-18-29-27(31-21-7-9-23(10-8-21)35-24-11-13-28-14-12-24)32-25(19)30-22-6-4-5-20(17-22)26(34)33-15-2-3-16-33;1-18(2)28-25(34)20-6-5-7-22(16-20)29-24-19(3)17-27-26(31-24)30-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-15-14-29-23(30-17-6-8-18(9-7-17)33-19-10-12-28-13-11-19)32-22(15)31-21-5-3-4-20(16(21)2)24(25,26)27/h3-12,17-19H,13-16H2,1-2H3,(H2,37,38,42)(H2,34,35,36,39);3-14,19-20H,15-18H2,1-2H3,(H2,33,34,38)(H2,30,31,32,35);6-12,17-18H,13-16H2,1-5H3,(H,32,35)(H2,28,29,30,31);4-10,17-18,24,28H,2-3,11-16H2,1H3,(H2,29,30,31,32);5-11,16-18H,12-15H2,1-4H3,(H,28,34)(H2,27,29,30,31);3-9,14,19,28H,10-13H2,1-2H3,(H2,29,30,31,32)
InChIKeyLWBPXHCMASCWBP-UHFFFAOYSA-N
XLogP31.44
TPSA528.25 Ų
H-Bond Donors20
H-Bond Acceptors41
Rotatable Bonds40
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002948.57
LogP ≤ 531.44
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
CID 44532686
N-[3-[[2-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 168272747
2-[4-(1-Methylpiperidin-4-yl)oxyanilino]-6-(2-piperidin-2-ylphenyl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 70934288
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-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 90971367
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
N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide
CID 122495735
3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 123300519
4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 123346866
3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 123566530
6-[3-[1-[4-[4-[[4-[6-(Ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 123823727
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 157051306

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 159473391) is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NC(=O)Nc2ccccc2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(=O)N2CCCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(F)(F)F)c1C.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is LWBPXHCMASCWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O.C29H32N8O.C27H35N7O.C27H32N6O2.C26H33N7O.C24H26F3N5O/c1-20-19-34-28(36-22-9-11-26(12-10-22)41-15-13-40(2)14-16-41)39-27(20)35-24-7-4-8-25(18-24)38-29(42)37-23-6-3-5-21(17-23)30(31,32)33;1-21-20-30-28(32-23-11-13-26(14-12-23)37-17-15-36(2)16-18-37)35-27(21)31-24-9-6-10-25(19-24)34-29(38)33-22-7-4-3-5-8-22;1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(5)14-16-34)31-24(19)29-22-8-6-7-20(17-22)25(35)32-27(2,3)4;1-19-18-29-27(31-21-7-9-23(10-8-21)35-24-11-13-28-14-12-24)32-25(19)30-22-6-4-5-20(17-22)26(34)33-15-2-3-16-33;1-18(2)28-25(34)20-6-5-7-22(16-20)29-24-19(3)17-27-26(31-24)30-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-15-14-29-23(30-17-6-8-18(9-7-17)33-19-10-12-28-13-11-19)32-22(15)31-21-5-3-4-20(16(21)2)24(25,26)27/h3-12,17-19H,13-16H2,1-2H3,(H2,37,38,42)(H2,34,35,36,39);3-14,19-20H,15-18H2,1-2H3,(H2,33,34,38)(H2,30,31,32,35);6-12,17-18H,13-16H2,1-5H3,(H,32,35)(H2,28,29,30,31);4-10,17-18,24,28H,2-3,11-16H2,1H3,(H2,29,30,31,32);5-11,16-18H,12-15H2,1-4H3,(H,28,34)(H2,27,29,30,31);3-9,14,19,28H,10-13H2,1-2H3,(H2,29,30,31,32).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 2948.57 g/mol, XLogP of 31.44, 40 rotatable bonds, 20 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylurea;1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 159473391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).