5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C94H110Cl5N21O9P4S — CID 159060350

About 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 159060350) has the molecular formula C94H110Cl5N21O9P4S and a molecular weight of 2011.28 g/mol. Its IUPAC name is 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 159060350
• Molecular Formula: C94H110Cl5N21O9P4S
• Molecular Weight: 2011.28 g/mol
• Exact Mass: 2007.59
• IUPAC Name: 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)c3c2OCC3)ncc1Cl.CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1.COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(Cl)cc2C#N)n1
• InChI: InChI=1S/C26H34ClN6O2P.C25H32ClN6O2P.C23H26ClN4O4PS.C20H18Cl2N5OP/c1-18(2)32-12-14-33(15-13-32)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34;1-5-31-12-14-32(15-13-31)18-10-11-20(22(16-18)34-2)29-25-27-17-19(26)24(30-25)28-21-8-6-7-9-23(21)35(3,4)33;1-14(2)34(30,31)20-8-6-5-7-17(20)26-22-16(24)13-25-23(28-22)27-18-9-10-19(33(3,4)29)15-11-12-32-21(15)18;1-12-8-15(29(2,3)28)5-7-17(12)26-20-24-11-16(22)19(27-20)25-18-6-4-14(21)9-13(18)10-23/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31);6-11,16-17H,5,12-15H2,1-4H3,(H2,27,28,29,30);5-10,13-14H,11-12H2,1-4H3,(H2,25,26,27,28);4-9,11H,1-3H3,(H2,24,25,26,27)
• InChIKey: JYJQWAJRDNDOBO-UHFFFAOYSA-N
• XLogP: 21.10
• TPSA: 366.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2011.28
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 159060350) is 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)c3c2OCC3)ncc1Cl.CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1.COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(Cl)cc2C#N)n1.

What is the InChIKey of 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is JYJQWAJRDNDOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN6O2P.C25H32ClN6O2P.C23H26ClN4O4PS.C20H18Cl2N5OP/c1-18(2)32-12-14-33(15-13-32)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34;1-5-31-12-14-32(15-13-31)18-10-11-20(22(16-18)34-2)29-25-27-17-19(26)24(30-25)28-21-8-6-7-9-23(21)35(3,4)33;1-14(2)34(30,31)20-8-6-5-7-17(20)26-22-16(24)13-25-23(28-22)27-18-9-10-19(33(3,4)29)15-11-12-32-21(15)18;1-12-8-15(29(2,3)28)5-7-17(12)26-20-24-11-16(22)19(27-20)25-18-6-4-14(21)9-13(18)10-23/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31);6-11,16-17H,5,12-15H2,1-4H3,(H2,27,28,29,30);5-10,13-14H,11-12H2,1-4H3,(H2,25,26,27,28);4-9,11H,1-3H3,(H2,24,25,26,27).

What are the key properties of 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2011.28 g/mol, XLogP of 21.10, 28 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2,3-dihydro-1-benzofuran-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159060350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).