4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C87H98ClF6N17O13P4S3 — CID 158407926

About 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 158407926) has the molecular formula C87H98ClF6N17O13P4S3 and a molecular weight of 1959.38 g/mol. Its IUPAC name is 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 158407926
• Molecular Formula: C87H98ClF6N17O13P4S3
• Molecular Weight: 1959.38 g/mol
• Exact Mass: 1957.52
• IUPAC Name: 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1ccnc(Nc2ccc(P(C)(C)=O)cc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(C(F)(F)F)c3)n2)cc1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C23H26ClN4O5PS.C22H28N5O4PS.C21H19F6N4OP.C21H25N4O3PS/c1-13(2)35(32,33)20-11-15(22(29)30)6-8-19(20)26-21-17(24)12-25-23(28-21)27-18-9-7-16(10-14(18)3)34(4,5)31;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3;1-33(2,32)16-8-6-15(7-9-16)30-19-29-12-17(21(25,26)27)18(31-19)28-11-13-4-3-5-14(10-13)20(22,23)24;1-15(2)30(27,28)19-8-6-5-7-18(19)24-20-13-14-22-21(25-20)23-16-9-11-17(12-10-16)29(3,4)26/h6-13H,1-5H3,(H,29,30)(H2,25,26,27,28);6-14H,23H2,1-5H3,(H2,24,25,26,27);3-10,12H,11H2,1-2H3,(H2,28,29,30,31);5-15H,1-4H3,(H2,22,23,24,25)
• InChIKey: GYXWWKQHDSRQBP-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 442.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1959.38
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 158407926) is 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1ccnc(Nc2ccc(P(C)(C)=O)cc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(C(F)(F)F)c3)n2)cc1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is GYXWWKQHDSRQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN4O5PS.C22H28N5O4PS.C21H19F6N4OP.C21H25N4O3PS/c1-13(2)35(32,33)20-11-15(22(29)30)6-8-19(20)26-21-17(24)12-25-23(28-21)27-18-9-7-16(10-14(18)3)34(4,5)31;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3;1-33(2,32)16-8-6-15(7-9-16)30-19-29-12-17(21(25,26)27)18(31-19)28-11-13-4-3-5-14(10-13)20(22,23)24;1-15(2)30(27,28)19-8-6-5-7-18(19)24-20-13-14-22-21(25-20)23-16-9-11-17(12-10-16)29(3,4)26/h6-13H,1-5H3,(H,29,30)(H2,25,26,27,28);6-14H,23H2,1-5H3,(H2,24,25,26,27);3-10,12H,11H2,1-2H3,(H2,28,29,30,31);5-15H,1-4H3,(H2,22,23,24,25).

What are the key properties of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?

4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 1959.38 g/mol, XLogP of 19.55, 29 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158407926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).