N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine

C138H158Cl5N35O8S — CID 161078239

About N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 161078239) has the molecular formula C138H158Cl5N35O8S and a molecular weight of 2644.35 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 161078239
• Molecular Formula: C138H158Cl5N35O8S
• Molecular Weight: 2644.35 g/mol
• Exact Mass: 2640.12
• IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(Nc3ccc(-n4cccn4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C26H35N7O2S.C24H29ClN6O.C23H26ClN5O.C22H25ClN6O.C22H24ClN5O2.C21H19ClN6O/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4;1-17-15-26-24(29-23(17)27-20-8-9-21(25)22(14-20)32-3)28-19-6-4-18(5-7-19)16-31-12-10-30(2)11-13-31;1-16-15-25-23(28-22(16)26-18-8-11-20(24)21(14-18)30-2)27-17-6-9-19(10-7-17)29-12-4-3-5-13-29;1-15-14-25-22(28-21(15)26-17-5-8-19(23)20(13-17)30-2)27-16-3-6-18(7-4-16)29-11-9-24-10-12-29;1-15-14-24-22(27-21(15)25-17-5-8-19(23)20(13-17)29-2)26-16-3-6-18(7-4-16)28-9-11-30-12-10-28;1-14-13-23-21(26-15-4-7-17(8-5-15)28-11-3-10-24-28)27-20(14)25-16-6-9-18(22)19(12-16)29-2/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30);4-9,14-15H,10-13,16H2,1-3H3,(H2,26,27,28,29);6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28);3-8,13-14,24H,9-12H2,1-2H3,(H2,25,26,27,28);3-8,13-14H,9-12H2,1-2H3,(H2,24,25,26,27);3-13H,1-2H3,(H2,23,25,26,27)
• InChIKey: UFOJVTOXOAZNCJ-UHFFFAOYSA-N
• XLogP: 28.94
• TPSA: 453.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 38
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2644.35
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

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-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine (CID 161078239) is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(-n4cccn4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is UFOJVTOXOAZNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2S.C24H29ClN6O.C23H26ClN5O.C22H25ClN6O.C22H24ClN5O2.C21H19ClN6O/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4;1-17-15-26-24(29-23(17)27-20-8-9-21(25)22(14-20)32-3)28-19-6-4-18(5-7-19)16-31-12-10-30(2)11-13-31;1-16-15-25-23(28-22(16)26-18-8-11-20(24)21(14-18)30-2)27-17-6-9-19(10-7-17)29-12-4-3-5-13-29;1-15-14-25-22(28-21(15)26-17-5-8-19(23)20(13-17)30-2)27-16-3-6-18(7-4-16)29-11-9-24-10-12-29;1-15-14-24-22(27-21(15)25-17-5-8-19(23)20(13-17)29-2)26-16-3-6-18(7-4-16)28-9-11-30-12-10-28;1-14-13-23-21(26-15-4-7-17(8-5-15)28-11-3-10-24-28)27-20(14)25-16-6-9-18(22)19(12-16)29-2/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30);4-9,14-15H,10-13,16H2,1-3H3,(H2,26,27,28,29);6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28);3-8,13-14,24H,9-12H2,1-2H3,(H2,25,26,27,28);3-8,13-14H,9-12H2,1-2H3,(H2,24,25,26,27);3-13H,1-2H3,(H2,23,25,26,27).

What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2644.35 g/mol, XLogP of 28.94, 38 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161078239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).