4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C92H104Cl2F3N19O12P4S3 — CID 158025130

About 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 158025130) has the molecular formula C92H104Cl2F3N19O12P4S3 and a molecular weight of 2015.96 g/mol. Its IUPAC name is 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 158025130
• Molecular Formula: C92H104Cl2F3N19O12P4S3
• Molecular Weight: 2015.96 g/mol
• Exact Mass: 2013.56
• IUPAC Name: 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(CN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2sccc2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C#N)cc2C(F)(F)F)n1.COc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C25H32ClN6O2P.C24H27N4O4PS2.C22H27N4O4PS.C21H18ClF3N5O2P/c1-31-11-13-32(14-12-31)17-18-9-10-20(22(15-18)34-2)29-25-27-16-19(26)24(30-25)28-21-7-5-6-8-23(21)35(3,4)33;1-15(2)35(30,31)21-9-7-6-8-18(21)25-23-22-19(12-13-34-22)27-24(28-23)26-17-11-10-16(33(4,5)29)14-20(17)32-3;1-15(2)32(28,29)20-9-7-6-8-18(20)24-21-12-13-23-22(26-21)25-17-11-10-16(31(4,5)27)14-19(17)30-3;1-32-18-9-13(33(2,3)31)5-7-17(18)29-20-27-11-15(22)19(30-20)28-16-6-4-12(10-26)8-14(16)21(23,24)25/h5-10,15-16H,11-14,17H2,1-4H3,(H2,27,28,29,30);6-15H,1-5H3,(H2,25,26,27,28);6-15H,1-5H3,(H2,23,24,25,26);4-9,11H,1-3H3,(H2,27,28,29,30)
• InChIKey: FGNBUZFEPIZZDG-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 403.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.96
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	8
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 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 158025130) is 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is COc1cc(CN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2sccc2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C#N)cc2C(F)(F)F)n1.COc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is FGNBUZFEPIZZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN6O2P.C24H27N4O4PS2.C22H27N4O4PS.C21H18ClF3N5O2P/c1-31-11-13-32(14-12-31)17-18-9-10-20(22(15-18)34-2)29-25-27-16-19(26)24(30-25)28-21-7-5-6-8-23(21)35(3,4)33;1-15(2)35(30,31)21-9-7-6-8-18(21)25-23-22-19(12-13-34-22)27-24(28-23)26-17-11-10-16(33(4,5)29)14-20(17)32-3;1-15(2)32(28,29)20-9-7-6-8-18(20)24-21-12-13-23-22(26-21)25-17-11-10-16(31(4,5)27)14-19(17)30-3;1-32-18-9-13(33(2,3)31)5-7-17(18)29-20-27-11-15(22)19(30-20)28-16-6-4-12(10-26)8-14(16)21(23,24)25/h5-10,15-16H,11-14,17H2,1-4H3,(H2,27,28,29,30);6-15H,1-5H3,(H2,25,26,27,28);6-15H,1-5H3,(H2,23,24,25,26);4-9,11H,1-3H3,(H2,27,28,29,30).

What are the key properties of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 2015.96 g/mol, XLogP of 20.41, 30 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethyl)benzonitrile;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 158025130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).