4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine

C149H185Cl2N37O8S2 — CID 161384631

About 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine

4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 161384631) has the molecular formula C149H185Cl2N37O8S2 and a molecular weight of 2757.41 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 161384631
• Molecular Formula: C149H185Cl2N37O8S2
• Molecular Weight: 2757.41 g/mol
• Exact Mass: 2754.40
• IUPAC Name: 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3cccc(N4CCNCC4)c3)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C2CCN(CCO)CC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC2CCNCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C29H39N7O.C28H37N7O2S.C24H30N6.C23H26ClN5O2.C23H28N6O2S.C22H25ClN6O/c1-22-21-30-29(32-25-6-8-27(9-7-25)36-16-14-34(2)15-17-36)33-28(22)31-26-5-3-4-24(20-26)23-10-12-35(13-11-23)18-19-37;1-21-19-30-28(32-23-6-8-25(9-7-23)35-16-14-34(2)15-17-35)33-27(21)31-24-4-3-5-26(18-24)38(36,37)20-22-10-12-29-13-11-22;1-17-5-6-21(15-18(17)2)26-23-19(3)16-25-24(28-23)27-20-7-9-22(10-8-20)30-13-11-29(4)12-14-30;1-15-14-26-23(29-22(15)27-17-5-8-20(24)21(13-17)30-2)28-16-3-6-18(7-4-16)31-19-9-11-25-12-10-19;1-17-16-24-23(27-22(17)25-19-5-4-6-21(15-19)32(3,30)31)26-18-7-9-20(10-8-18)29-13-11-28(2)12-14-29;1-15-14-25-22(28-21(15)26-17-6-7-19(23)20(13-17)30-2)27-16-4-3-5-18(12-16)29-10-8-24-9-11-29/h3-9,20-21,23,37H,10-19H2,1-2H3,(H2,30,31,32,33);3-9,18-19,22,29H,10-17,20H2,1-2H3,(H2,30,31,32,33);5-10,15-16H,11-14H2,1-4H3,(H2,25,26,27,28);3-8,13-14,19,25H,9-12H2,1-2H3,(H2,26,27,28,29);4-10,15-16H,11-14H2,1-3H3,(H2,24,25,26,27);3-7,12-14,24H,8-11H2,1-2H3,(H2,25,26,27,28)
• InChIKey: VSECLGBFFGHTGY-UHFFFAOYSA-N
• XLogP: 25.47
• TPSA: 483.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 45
• Rotatable Bonds: 40
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2757.41
LogP ≤ 5	25.47
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	45

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-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine (CID 161384631) is 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3cccc(N4CCNCC4)c3)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C2CCN(CCO)CC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC2CCNCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is VSECLGBFFGHTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O.C28H37N7O2S.C24H30N6.C23H26ClN5O2.C23H28N6O2S.C22H25ClN6O/c1-22-21-30-29(32-25-6-8-27(9-7-25)36-16-14-34(2)15-17-36)33-28(22)31-26-5-3-4-24(20-26)23-10-12-35(13-11-23)18-19-37;1-21-19-30-28(32-23-6-8-25(9-7-23)35-16-14-34(2)15-17-35)33-27(21)31-24-4-3-5-26(18-24)38(36,37)20-22-10-12-29-13-11-22;1-17-5-6-21(15-18(17)2)26-23-19(3)16-25-24(28-23)27-20-7-9-22(10-8-20)30-13-11-29(4)12-14-30;1-15-14-26-23(29-22(15)27-17-5-8-20(24)21(13-17)30-2)28-16-3-6-18(7-4-16)31-19-9-11-25-12-10-19;1-17-16-24-23(27-22(17)25-19-5-4-6-21(15-19)32(3,30)31)26-18-7-9-20(10-8-18)29-13-11-28(2)12-14-29;1-15-14-25-22(28-21(15)26-17-6-7-19(23)20(13-17)30-2)27-16-4-3-5-18(12-16)29-10-8-24-9-11-29/h3-9,20-21,23,37H,10-19H2,1-2H3,(H2,30,31,32,33);3-9,18-19,22,29H,10-17,20H2,1-2H3,(H2,30,31,32,33);5-10,15-16H,11-14H2,1-4H3,(H2,25,26,27,28);3-8,13-14,19,25H,9-12H2,1-2H3,(H2,26,27,28,29);4-10,15-16H,11-14H2,1-3H3,(H2,24,25,26,27);3-7,12-14,24H,8-11H2,1-2H3,(H2,25,26,27,28).

What are the key properties of 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine?

4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2757.41 g/mol, XLogP of 25.47, 40 rotatable bonds, 16 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;2-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 161384631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).