N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C126H156ClN29O5S — CID 159255960

About N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 159255960) has the molecular formula C126H156ClN29O5S and a molecular weight of 2224.35 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 159255960
• Molecular Formula: C126H156ClN29O5S
• Molecular Weight: 2224.35 g/mol
• Exact Mass: 2222.23
• IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(C(C)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(C)c(Cl)c(C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C)c1C.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C27H36N6O3S.C27H35N5O.C24H29ClN6.C24H27N7.C24H29N5O/c1-19-18-28-26(30-22-11-9-21(10-12-22)20(2)33-13-15-36-16-14-33)31-25(19)29-23-7-6-8-24(17-23)37(34,35)32-27(3,4)5;1-20-19-28-26(31-25(20)29-23-9-7-8-21(18-23)27(2,3)4)30-22-10-12-24(13-11-22)33-17-16-32-14-5-6-15-32;1-16-13-20(14-17(2)22(16)25)27-23-18(3)15-26-24(29-23)28-19-5-7-21(8-6-19)31-11-9-30(4)10-12-31;1-17-16-26-24(29-23(17)28-22-5-3-4-21-20(22)10-11-25-21)27-18-6-8-19(9-7-18)31-14-12-30(2)13-15-31;1-16-5-4-6-22(18(16)3)28-23-17(2)15-26-24(29-23)27-19-7-9-20(10-8-19)30-21-11-13-25-14-12-21/h6-12,17-18,20,32H,13-16H2,1-5H3,(H2,28,29,30,31);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29);3-11,16,25H,12-15H2,1-2H3,(H2,26,27,28,29);4-10,15,21,25H,11-14H2,1-3H3,(H2,26,27,28,29)
• InChIKey: KVWZNYAZUZMVSX-UHFFFAOYSA-N
• XLogP: 25.61
• TPSA: 370.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2224.35
LogP ≤ 5	25.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 159255960) is N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(C(C)N3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(C)c(Cl)c(C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C)c1C.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is KVWZNYAZUZMVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S.C27H35N5O.C24H29ClN6.C24H27N7.C24H29N5O/c1-19-18-28-26(30-22-11-9-21(10-12-22)20(2)33-13-15-36-16-14-33)31-25(19)29-23-7-6-8-24(17-23)37(34,35)32-27(3,4)5;1-20-19-28-26(31-25(20)29-23-9-7-8-21(18-23)27(2,3)4)30-22-10-12-24(13-11-22)33-17-16-32-14-5-6-15-32;1-16-13-20(14-17(2)22(16)25)27-23-18(3)15-26-24(29-23)28-19-5-7-21(8-6-19)31-11-9-30(4)10-12-31;1-17-16-26-24(29-23(17)28-22-5-3-4-21-20(22)10-11-25-21)27-18-6-8-19(9-7-18)31-14-12-30(2)13-15-31;1-16-5-4-6-22(18(16)3)28-23-17(2)15-26-24(29-23)27-19-7-9-20(10-8-19)30-21-11-13-25-14-12-21/h6-12,17-18,20,32H,13-16H2,1-5H3,(H2,28,29,30,31);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29);3-11,16,25H,12-15H2,1-2H3,(H2,26,27,28,29);4-10,15,21,25H,11-14H2,1-3H3,(H2,26,27,28,29).

What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2224.35 g/mol, XLogP of 25.61, 32 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[5-methyl-2-[4-(1-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2,3-dimethylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159255960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).