4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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

C147H183ClN36O8S — CID 157421470

About 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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 157421470) has the molecular formula C147H183ClN36O8S and a molecular weight of 2649.84 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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: 157421470
• Molecular Formula: C147H183ClN36O8S
• Molecular Weight: 2649.84 g/mol
• Exact Mass: 2647.44
• IUPAC Name: 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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: C.C.C.C.CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.Cc1cc(Nc2nc(Nc3ccc(OC4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1
• InChI: InChI=1S/C25H30N6O2.C25H28N6.C24H27ClN4O.2C23H27N7O.C23H28N6O3S.4CH4/c1-4-33-24(32)19-6-5-7-21(16-19)27-23-18(2)17-26-25(29-23)28-20-8-10-22(11-9-20)31-14-12-30(3)13-15-31;1-18-16-27-25(30-24(18)29-23-7-5-6-22-21(23)12-13-26-22)28-20-10-8-19(9-11-20)17-31-14-3-2-4-15-31;1-16-14-19(10-13-22(16)25)27-23-17(2)15-26-24(29-23)28-18-8-11-21(12-9-18)30-20-6-4-3-5-7-20;2*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;;;;/h5-11,16-17H,4,12-15H2,1-3H3,(H2,26,27,28,29);5-13,16,26H,2-4,14-15,17H2,1H3,(H2,27,28,29,30);8-15,20H,3-7H2,1-2H3,(H2,26,27,28,29);2*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);4*1H4
• InChIKey: BPLNCCUSYSEFTK-UHFFFAOYSA-N
• XLogP: 29.07
• TPSA: 531.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2649.84
LogP ≤ 5	29.07
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

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-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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 157421470) is 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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 C.C.C.C.CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.Cc1cc(Nc2nc(Nc3ccc(OC4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1.

What is the InChIKey of 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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 BPLNCCUSYSEFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2.C25H28N6.C24H27ClN4O.2C23H27N7O.C23H28N6O3S.4CH4/c1-4-33-24(32)19-6-5-7-21(16-19)27-23-18(2)17-26-25(29-23)28-20-8-10-22(11-9-20)31-14-12-30(3)13-15-31;1-18-16-27-25(30-24(18)29-23-7-5-6-22-21(23)12-13-26-22)28-20-10-8-19(9-11-20)17-31-14-3-2-4-15-31;1-16-14-19(10-13-22(16)25)27-23-17(2)15-26-24(29-23)28-18-8-11-21(12-9-18)30-20-6-4-3-5-7-20;2*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;;;;/h5-11,16-17H,4,12-15H2,1-3H3,(H2,26,27,28,29);5-13,16,26H,2-4,14-15,17H2,1H3,(H2,27,28,29,30);8-15,20H,3-7H2,1-2H3,(H2,26,27,28,29);2*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);4*1H4.

What are the key properties of 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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 2649.84 g/mol, XLogP of 29.07, 40 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chloro-3-methylphenyl)-2-N-(4-cyclohexyloxyphenyl)-5-methylpyrimidine-2,4-diamine;ethyl 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;methane;bis(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 157421470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).