2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

C82H87BrCl4N22O12P4S2 — CID 159201801

About 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 159201801) has the molecular formula C82H87BrCl4N22O12P4S2 and a molecular weight of 1982.49 g/mol. Its IUPAC name is 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 159201801
• Molecular Formula: C82H87BrCl4N22O12P4S2
• Molecular Weight: 1982.49 g/mol
• Exact Mass: 1978.32
• IUPAC Name: 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(S(N)(=O)=O)cc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N2CCOCC2)n1.CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(Br)c3c2OCC3)ncc1Cl.Cc1cc(-c2nn[nH]n2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C23H27ClN5O5PS.C20H19BrClN4O2P.C20H20ClN8OP.C19H21ClN5O4PS/c1-33-20-14-16(35(2,3)30)8-9-18(20)27-23-25-15-17(24)22(28-23)26-19-6-4-5-7-21(19)36(31,32)29-10-12-34-13-11-29;1-29(2,27)17-6-4-3-5-15(17)24-19-14(22)11-23-20(26-19)25-16-8-7-13(21)12-9-10-28-18(12)16;1-12-10-13(18-26-28-29-27-18)8-9-15(12)24-20-22-11-14(21)19(25-20)23-16-6-4-5-7-17(16)31(2,3)30;1-29-17-10-13(30(2,3)26)6-9-16(17)24-19-22-11-15(20)18(25-19)23-12-4-7-14(8-5-12)31(21,27)28/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);3-8,11H,9-10H2,1-2H3,(H2,23,24,25,26);4-11H,1-3H3,(H2,22,23,24,25)(H,26,27,28,29);4-11H,1-3H3,(H2,21,27,28)(H2,22,23,24,25)
• InChIKey: KPJOOMXQOXVVLW-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 456.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.49
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine (CID 159201801) is 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(S(N)(=O)=O)cc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N2CCOCC2)n1.CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(Br)c3c2OCC3)ncc1Cl.Cc1cc(-c2nn[nH]n2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is KPJOOMXQOXVVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN5O5PS.C20H19BrClN4O2P.C20H20ClN8OP.C19H21ClN5O4PS/c1-33-20-14-16(35(2,3)30)8-9-18(20)27-23-25-15-17(24)22(28-23)26-19-6-4-5-7-21(19)36(31,32)29-10-12-34-13-11-29;1-29(2,27)17-6-4-3-5-15(17)24-19-14(22)11-23-20(26-19)25-16-8-7-13(21)12-9-10-28-18(12)16;1-12-10-13(18-26-28-29-27-18)8-9-15(12)24-20-22-11-14(21)19(25-20)23-16-6-4-5-7-17(16)31(2,3)30;1-29-17-10-13(30(2,3)26)6-9-16(17)24-19-22-11-15(20)18(25-19)23-12-4-7-14(8-5-12)31(21,27)28/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);3-8,11H,9-10H2,1-2H3,(H2,23,24,25,26);4-11H,1-3H3,(H2,22,23,24,25)(H,26,27,28,29);4-11H,1-3H3,(H2,21,27,28)(H2,22,23,24,25).

What are the key properties of 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine?

2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1982.49 g/mol, XLogP of 17.33, 26 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159201801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).