4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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

C118H133ClF3N31O6S — CID 159720817

About 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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 159720817) has the molecular formula C118H133ClF3N31O6S and a molecular weight of 2206.09 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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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: 159720817
• Molecular Formula: C118H133ClF3N31O6S
• Molecular Weight: 2206.09 g/mol
• Exact Mass: 2204.04
• IUPAC Name: 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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: Cc1cnc(Nc2ccc(CN3CCNCC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc2[nH]ccc12.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/C24H29N7O.C24H27N7.C24H26N6O.C23H23ClF3N5O.C23H28N6O3S/c1-16-15-26-24(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;1-17-15-27-24(30-23(17)29-22-4-2-3-21-20(22)9-10-26-21)28-19-7-5-18(6-8-19)16-31-13-11-25-12-14-31;1-17-15-26-24(29-23(17)28-22-4-2-3-21-20(22)9-10-25-21)27-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30;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;1-17-16-25-23(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/h4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);2-10,15,25-26H,11-14,16H2,1H3,(H2,27,28,29,30);2-10,15,25H,11-14,16H2,1H3,(H2,26,27,28,29);2-7,12-13,18,28H,8-11H2,1H3,(H2,29,30,31,32);4-10,15-16H,2-3,11-14H2,1H3,(H2,24,30,31)(H2,25,26,27,28)
• InChIKey: MZZZCGGWSVPLLP-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 451.98 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2206.09
LogP ≤ 5	21.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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 159720817) is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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 Cc1cnc(Nc2ccc(CN3CCNCC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc2[nH]ccc12.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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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 MZZZCGGWSVPLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O.C24H27N7.C24H26N6O.C23H23ClF3N5O.C23H28N6O3S/c1-16-15-26-24(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;1-17-15-27-24(30-23(17)29-22-4-2-3-21-20(22)9-10-26-21)28-19-7-5-18(6-8-19)16-31-13-11-25-12-14-31;1-17-15-26-24(29-23(17)28-22-4-2-3-21-20(22)9-10-25-21)27-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30;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;1-17-16-25-23(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/h4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);2-10,15,25-26H,11-14,16H2,1H3,(H2,27,28,29,30);2-10,15,25H,11-14,16H2,1H3,(H2,26,27,28,29);2-7,12-13,18,28H,8-11H2,1H3,(H2,29,30,31,32);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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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 2206.09 g/mol, XLogP of 21.65, 33 rotatable bonds, 16 hydrogen bond donors, and 33 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;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-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 159720817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).