4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C119H139ClF3N31O8S — CID 158373346

About 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 158373346) has the molecular formula C119H139ClF3N31O8S and a molecular weight of 2256.14 g/mol. Its IUPAC name is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 158373346
• Molecular Formula: C119H139ClF3N31O8S
• Molecular Weight: 2256.14 g/mol
• Exact Mass: 2254.08
• IUPAC Name: 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1
• InChI: InChI=1S/C26H32N6O2.C24H29N7O.C23H23ClF3N5O.C23H27N7O.C23H28N6O3S/c1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31;1-14-13-29-22(31-15-2-5-17(6-3-15)33-18-8-10-28-11-9-18)32-21(14)30-16-4-7-20(24)19(12-16)23(25,26)27;1-16-15-25-23(28-22(16)26-19-5-3-4-17(14-19)21(24)31)27-18-6-8-20(9-7-18)30-12-10-29(2)11-13-30;1-17-16-25-23(28-22(17)26-19-5-4-6-21(15-19)33(24,30)31)27-18-7-9-20(10-8-18)32-14-13-29-11-2-3-12-29/h6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);2-7,12-13,18,28H,8-11H2,1H3,(H2,29,30,31,32);3-9,14-15H,10-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28);4-10,15-16H,2-3,11-14H2,1H3,(H2,24,30,31)(H2,25,26,27,28)
• InChIKey: GUWUILXWYIJLRC-UHFFFAOYSA-N
• XLogP: 20.53
• TPSA: 475.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2256.14
LogP ≤ 5	20.53
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 158373346) is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1.

What is the InChIKey of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is GUWUILXWYIJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2.C24H29N7O.C23H23ClF3N5O.C23H27N7O.C23H28N6O3S/c1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31;1-14-13-29-22(31-15-2-5-17(6-3-15)33-18-8-10-28-11-9-18)32-21(14)30-16-4-7-20(24)19(12-16)23(25,26)27;1-16-15-25-23(28-22(16)26-19-5-3-4-17(14-19)21(24)31)27-18-6-8-20(9-7-18)30-12-10-29(2)11-13-30;1-17-16-25-23(28-22(17)26-19-5-4-6-21(15-19)33(24,30)31)27-18-7-9-20(10-8-18)32-14-13-29-11-2-3-12-29/h6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);2-7,12-13,18,28H,8-11H2,1H3,(H2,29,30,31,32);3-9,14-15H,10-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28);4-10,15-16H,2-3,11-14H2,1H3,(H2,24,30,31)(H2,25,26,27,28).

What are the key properties of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 2256.14 g/mol, XLogP of 20.53, 34 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158373346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).