5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine

C82H108Cl3N18O7P3S — CID 158409646

About 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine

5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 158409646) has the molecular formula C82H108Cl3N18O7P3S and a molecular weight of 1689.23 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine
• PubChem CID: 158409646
• Molecular Formula: C82H108Cl3N18O7P3S
• Molecular Weight: 1689.23 g/mol
• Exact Mass: 1686.66
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1nc(N)c(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cc(C)ccc2P(C)(C)=O)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/2C30H41ClN7O2P.C22H26ClN4O3PS/c1-21-6-9-28(41(4,5)39)26(18-21)33-29-24(31)20-32-30(35-29)34-25-8-7-23(19-27(25)40-3)37-12-10-22(11-13-37)38-16-14-36(2)15-17-38;1-36-15-17-38(18-16-36)22-11-13-37(14-12-22)23-10-9-21(25(20-23)40-2)19-27-34-29(32)28(31)30(35-27)33-24-7-5-6-8-26(24)41(3,4)39;1-14(2)32(29,30)20-9-7-6-8-19(20)25-21-17(23)13-24-22(27-21)26-18-11-10-16(12-15(18)3)31(4,5)28/h6-9,18-20,22H,10-17H2,1-5H3,(H2,32,33,34,35);5-10,20,22H,11-19H2,1-4H3,(H3,32,33,34,35);6-14H,1-5H3,(H2,24,25,26,27)
• InChIKey: GZDIADNPAQUASI-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 286.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1689.23
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine (CID 158409646) is 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1nc(N)c(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cc(C)ccc2P(C)(C)=O)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine?

The InChIKey is GZDIADNPAQUASI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H41ClN7O2P.C22H26ClN4O3PS/c1-21-6-9-28(41(4,5)39)26(18-21)33-29-24(31)20-32-30(35-29)34-25-8-7-23(19-27(25)40-3)37-12-10-22(11-13-37)38-16-14-36(2)15-17-38;1-36-15-17-38(18-16-36)22-11-13-37(14-12-22)23-10-9-21(25(20-23)40-2)19-27-34-29(32)28(31)30(35-27)33-24-7-5-6-8-26(24)41(3,4)39;1-14(2)32(29,30)20-9-7-6-8-19(20)25-21-17(23)13-24-22(27-21)26-18-11-10-16(12-15(18)3)31(4,5)28/h6-9,18-20,22H,10-17H2,1-5H3,(H2,32,33,34,35);5-10,20,22H,11-19H2,1-4H3,(H3,32,33,34,35);6-14H,1-5H3,(H2,24,25,26,27).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine?

5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 1689.23 g/mol, XLogP of 15.27, 23 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 158409646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).