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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C159H179F6N39O9 — CID 159229952

IUPAC1-[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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1.CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1C.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.C27H32N6O2.C25H30N6O2.C24H26F3N5O.C24H28N6O2/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;1-19-18-29-27(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;1-16-15-27-25(29-19-7-9-20(10-8-19)33-21-11-13-26-14-12-21)31-24(16)30-23-6-4-5-22(17(23)2)28-18(3)32;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;1-16-15-26-24(30-23(16)28-20-5-3-4-19(14-20)27-17(2)31)29-18-6-8-21(9-7-18)32-22-10-12-25-13-11-22/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);4-10,17-18,24,28H,2-3,11-16H2,1H3,(H2,29,30,31,32);4-10,15,21,26H,11-14H2,1-3H3,(H,28,32)(H2,27,29,30,31);3-9,14,19,28H,10-13H2,1-2H3,(H2,29,30,31,32);3-9,14-15,22,25H,10-13H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyKSTSCVNSHXBSLZ-UHFFFAOYSA-N
MW2894.43 g/mol
LogP31.76
Rot. Bonds41

About 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 159229952) has the molecular formula C159H179F6N39O9 and a molecular weight of 2894.43 g/mol. Its IUPAC name is 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name1-[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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID159229952
Molecular FormulaC159H179F6N39O9
Molecular Weight2894.43 g/mol
Exact Mass2892.47
IUPAC Name1-[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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1.CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1C.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.C27H32N6O2.C25H30N6O2.C24H26F3N5O.C24H28N6O2/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;1-19-18-29-27(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;1-16-15-27-25(29-19-7-9-20(10-8-19)33-21-11-13-26-14-12-21)31-24(16)30-23-6-4-5-22(17(23)2)28-18(3)32;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;1-16-15-26-24(30-23(16)28-20-5-3-4-19(14-20)27-17(2)31)29-18-6-8-21(9-7-18)32-22-10-12-25-13-11-22/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);4-10,17-18,24,28H,2-3,11-16H2,1H3,(H2,29,30,31,32);4-10,15,21,26H,11-14H2,1-3H3,(H,28,32)(H2,27,29,30,31);3-9,14,19,28H,10-13H2,1-2H3,(H2,29,30,31,32);3-9,14-15,22,25H,10-13H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyKSTSCVNSHXBSLZ-UHFFFAOYSA-N
XLogP31.76
TPSA557.81 Ų
H-Bond Donors22
H-Bond Acceptors41
Rotatable Bonds41
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002894.43
LogP ≤ 531.76
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
CID 44532686
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
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
N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide
CID 122456863
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 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 159229952) is 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1.CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1C.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 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KSTSCVNSHXBSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O.C29H32N8O.C27H32N6O2.C25H30N6O2.C24H26F3N5O.C24H28N6O2/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;1-19-18-29-27(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;1-16-15-27-25(29-19-7-9-20(10-8-19)33-21-11-13-26-14-12-21)31-24(16)30-23-6-4-5-22(17(23)2)28-18(3)32;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;1-16-15-26-24(30-23(16)28-20-5-3-4-19(14-20)27-17(2)31)29-18-6-8-21(9-7-18)32-22-10-12-25-13-11-22/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);4-10,17-18,24,28H,2-3,11-16H2,1H3,(H2,29,30,31,32);4-10,15,21,26H,11-14H2,1-3H3,(H,28,32)(H2,27,29,30,31);3-9,14,19,28H,10-13H2,1-2H3,(H2,29,30,31,32);3-9,14-15,22,25H,10-13H2,1-2H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 2894.43 g/mol, XLogP of 31.76, 41 rotatable bonds, 22 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 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;N-[2-methyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;N-[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 159229952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).