5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C108H138Cl3N21O11P4S2 — CID 159180243

About 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159180243) has the molecular formula C108H138Cl3N21O11P4S2 and a molecular weight of 2200.82 g/mol. Its IUPAC name is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 159180243
• Molecular Formula: C108H138Cl3N21O11P4S2
• Molecular Weight: 2200.82 g/mol
• Exact Mass: 2197.83
• IUPAC Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCc1nc(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N(C)c2ccccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2SC(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)N(c1ccccc1S(=O)(=O)C(C)C)C(=O)C2
• InChI: InChI=1S/C32H44ClN6O2P.C30H41ClN7O2P.C24H27N4O5PS.C22H26ClN4O2PS/c1-6-26-31(33)32(35-27-9-7-8-10-29(27)42(4,5)40)36-30(34-26)21-23-11-12-25(22-28(23)41-3)38-15-13-24(14-16-38)39-19-17-37(2)18-20-39;1-35-16-18-38(19-17-35)22-12-14-37(15-13-22)23-10-11-25(27(20-23)40-3)33-30-32-21-24(31)29(34-30)36(2)26-8-6-7-9-28(26)41(4,5)39;1-15(2)35(31,32)21-9-7-6-8-19(21)28-22(29)12-16-14-25-24(27-23(16)28)26-18-11-10-17(34(4,5)30)13-20(18)33-3;1-14(2)31-20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(30(4,5)28)12-19(17)29-3/h7-12,22,24H,6,13-21H2,1-5H3,(H,34,35,36);6-11,20-22H,12-19H2,1-5H3,(H,32,33,34);6-11,13-15H,12H2,1-5H3,(H,25,26,27);6-14H,1-5H3,(H2,24,25,26,27)
• InChIKey: KMUHNYVMIXVRFA-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 345.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.82
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159180243) is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCc1nc(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N(C)c2ccccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2SC(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)N(c1ccccc1S(=O)(=O)C(C)C)C(=O)C2.

What is the InChIKey of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is KMUHNYVMIXVRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN6O2P.C30H41ClN7O2P.C24H27N4O5PS.C22H26ClN4O2PS/c1-6-26-31(33)32(35-27-9-7-8-10-29(27)42(4,5)40)36-30(34-26)21-23-11-12-25(22-28(23)41-3)38-15-13-24(14-16-38)39-19-17-37(2)18-20-39;1-35-16-18-38(19-17-35)22-12-14-37(15-13-22)23-10-11-25(27(20-23)40-3)33-30-32-21-24(31)29(34-30)36(2)26-8-6-7-9-28(26)41(4,5)39;1-15(2)35(31,32)21-9-7-6-8-19(21)28-22(29)12-16-14-25-24(27-23(16)28)26-18-11-10-17(34(4,5)30)13-20(18)33-3;1-14(2)31-20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(30(4,5)28)12-19(17)29-3/h7-12,22,24H,6,13-21H2,1-5H3,(H,34,35,36);6-11,20-22H,12-19H2,1-5H3,(H,32,33,34);6-11,13-15H,12H2,1-5H3,(H,25,26,27);6-14H,1-5H3,(H2,24,25,26,27).

What are the key properties of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2200.82 g/mol, XLogP of 20.87, 32 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159180243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).