5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C43H44Cl2F3N9O6P2S — CID 158000671

About 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 158000671) has the molecular formula C43H44Cl2F3N9O6P2S and a molecular weight of 1004.80 g/mol. Its IUPAC name is 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158000671
• Molecular Formula: C43H44Cl2F3N9O6P2S
• Molecular Weight: 1004.80 g/mol
• Exact Mass: 1003.19
• IUPAC Name: 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(Cl)cc2C#N)n1.COc1ccc(P(C)(C)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C22H26ClN4O4PS.C21H18ClF3N5O2P/c1-14(2)33(29,30)20-9-7-6-8-17(20)25-21-16(23)13-24-22(27-21)26-18-12-15(32(4,5)28)10-11-19(18)31-3;1-32-18-9-14(33(2,3)31)5-7-17(18)29-20-27-11-15(21(23,24)25)19(30-20)28-16-6-4-13(22)8-12(16)10-26/h6-14H,1-5H3,(H2,24,25,26,27);4-9,11H,1-3H3,(H2,27,28,29,30)
• InChIKey: FDRQHYSOYAUIPM-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 210.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.80
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 158000671) is 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(Cl)cc2C#N)n1.COc1ccc(P(C)(C)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is FDRQHYSOYAUIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN4O4PS.C21H18ClF3N5O2P/c1-14(2)33(29,30)20-9-7-6-8-17(20)25-21-16(23)13-24-22(27-21)26-18-12-15(32(4,5)28)10-11-19(18)31-3;1-32-18-9-14(33(2,3)31)5-7-17(18)29-20-27-11-15(21(23,24)25)19(30-20)28-16-6-4-13(22)8-12(16)10-26/h6-14H,1-5H3,(H2,24,25,26,27);4-9,11H,1-3H3,(H2,27,28,29,30).

What are the key properties of 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1004.80 g/mol, XLogP of 10.82, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158000671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).