5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C114H138Cl3N24O13P5S2 — CID 157263451

About 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 157263451) has the molecular formula C114H138Cl3N24O13P5S2 and a molecular weight of 2377.88 g/mol. Its IUPAC name is 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 157263451
• Molecular Formula: C114H138Cl3N24O13P5S2
• Molecular Weight: 2377.88 g/mol
• Exact Mass: 2374.81
• IUPAC Name: 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(P(C)(C)=O)c2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C29H39ClN7O2P.C23H29N4O4PS.C22H25ClN5O2P.C22H27N4O4PS.C18H18ClN4OP/c1-35-14-16-37(17-15-35)22-10-12-36(13-11-22)23-8-9-26(27(19-23)39-2)33-29-31-20-25(30)28(34-29)32-21-6-5-7-24(18-21)40(3,4)38;1-15(2)33(29,30)21-10-8-7-9-19(21)25-22-16(3)14-24-23(27-22)26-18-12-11-17(32(5,6)28)13-20(18)31-4;1-31(2,29)19-9-5-17(6-10-19)26-22-24-15-20(23)21(27-22)25-16-3-7-18(8-4-16)28-11-13-30-14-12-28;1-15(2)32(28,29)20-9-7-6-8-18(20)24-21-12-13-23-22(26-21)25-17-11-10-16(31(4,5)27)14-19(17)30-3;1-25(2,24)15-10-8-14(9-11-15)22-18-20-12-16(19)17(23-18)21-13-6-4-3-5-7-13/h5-9,18-20,22H,10-17H2,1-4H3,(H2,31,32,33,34);7-15H,1-6H3,(H2,24,25,26,27);3-10,15H,11-14H2,1-2H3,(H2,24,25,26,27);6-15H,1-5H3,(H2,23,24,25,26);3-12H,1-2H3,(H2,20,21,22,23)
• InChIKey: AXSOEDJBTGXXJM-UHFFFAOYSA-N
• XLogP: 23.77
• TPSA: 452.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2377.88
LogP ≤ 5	23.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 157263451) is 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(P(C)(C)=O)c2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1.

What is the InChIKey of 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is AXSOEDJBTGXXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN7O2P.C23H29N4O4PS.C22H25ClN5O2P.C22H27N4O4PS.C18H18ClN4OP/c1-35-14-16-37(17-15-35)22-10-12-36(13-11-22)23-8-9-26(27(19-23)39-2)33-29-31-20-25(30)28(34-29)32-21-6-5-7-24(18-21)40(3,4)38;1-15(2)33(29,30)21-10-8-7-9-19(21)25-22-16(3)14-24-23(27-22)26-18-12-11-17(32(5,6)28)13-20(18)31-4;1-31(2,29)19-9-5-17(6-10-19)26-22-24-15-20(23)21(27-22)25-16-3-7-18(8-4-16)28-11-13-30-14-12-28;1-15(2)32(28,29)20-9-7-6-8-18(20)24-21-12-13-23-22(26-21)25-17-11-10-16(31(4,5)27)14-19(17)30-3;1-25(2,24)15-10-8-14(9-11-15)22-18-20-12-16(19)17(23-18)21-13-6-4-3-5-7-13/h5-9,18-20,22H,10-17H2,1-4H3,(H2,31,32,33,34);7-15H,1-6H3,(H2,24,25,26,27);3-10,15H,11-14H2,1-2H3,(H2,24,25,26,27);6-15H,1-5H3,(H2,23,24,25,26);3-12H,1-2H3,(H2,20,21,22,23).

What are the key properties of 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2377.88 g/mol, XLogP of 23.77, 35 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphorylphenyl)-4-N-phenylpyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157263451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).