4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C164H189Cl6N39O2S — CID 157321600

About 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 157321600) has the molecular formula C164H189Cl6N39O2S and a molecular weight of 2983.37 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 157321600
• Molecular Formula: C164H189Cl6N39O2S
• Molecular Weight: 2983.37 g/mol
• Exact Mass: 2978.37
• IUPAC Name: 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccc(-n4cccn4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C27H36N6O2S.C24H29ClN6.C23H27ClN6.3C23H26ClN5.C21H19ClN6/c1-20-18-28-26(30-21-9-11-23(12-10-21)33-15-13-32(5)14-16-33)31-25(20)29-22-7-6-8-24(17-22)36(34,35)19-27(2,3)4;1-17-14-21(8-9-22(17)25)27-23-18(2)15-26-24(29-23)28-20-6-4-19(5-7-20)16-31-12-10-30(3)11-13-31;1-16-14-19(6-9-21(16)24)26-22-17(2)15-25-23(28-22)27-18-4-7-20(8-5-18)30-12-10-29(3)11-13-30;3*1-16-14-19(8-11-21(16)24)26-22-17(2)15-25-23(28-22)27-18-6-9-20(10-7-18)29-12-4-3-5-13-29;1-14-12-17(6-9-19(14)22)25-20-15(2)13-23-21(27-20)26-16-4-7-18(8-5-16)28-11-3-10-24-28/h6-12,17-18H,13-16,19H2,1-5H3,(H2,28,29,30,31);4-9,14-15H,10-13,16H2,1-3H3,(H2,26,27,28,29);4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);3*6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28);3-13H,1-2H3,(H2,23,25,26,27)
• InChIKey: BEFPLSDDXXZWHX-UHFFFAOYSA-N
• XLogP: 38.90
• TPSA: 430.00 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 41
• Rotatable Bonds: 38
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2983.37
LogP ≤ 5	38.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	41

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)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 157321600) is 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3ccc(-n4cccn4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.

What is the InChIKey of 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is BEFPLSDDXXZWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S.C24H29ClN6.C23H27ClN6.3C23H26ClN5.C21H19ClN6/c1-20-18-28-26(30-21-9-11-23(12-10-21)33-15-13-32(5)14-16-33)31-25(20)29-22-7-6-8-24(17-22)36(34,35)19-27(2,3)4;1-17-14-21(8-9-22(17)25)27-23-18(2)15-26-24(29-23)28-20-6-4-19(5-7-20)16-31-12-10-30(3)11-13-31;1-16-14-19(6-9-21(16)24)26-22-17(2)15-25-23(28-22)27-18-4-7-20(8-5-18)30-12-10-29(3)11-13-30;3*1-16-14-19(8-11-21(16)24)26-22-17(2)15-25-23(28-22)27-18-6-9-20(10-7-18)29-12-4-3-5-13-29;1-14-12-17(6-9-19(14)22)25-20-15(2)13-23-21(27-20)26-16-4-7-18(8-5-16)28-11-3-10-24-28/h6-12,17-18H,13-16,19H2,1-5H3,(H2,28,29,30,31);4-9,14-15H,10-13,16H2,1-3H3,(H2,26,27,28,29);4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);3*6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,27,28);3-13H,1-2H3,(H2,23,25,26,27).

What are the key properties of 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2983.37 g/mol, XLogP of 38.90, 38 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine);4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157321600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).