4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine

C88H90Cl2F3N17O12P4S — CID 159231845

About 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine

4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine (PubChem CID 159231845) has the molecular formula C88H90Cl2F3N17O12P4S and a molecular weight of 1861.66 g/mol. Its IUPAC name is 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
• PubChem CID: 159231845
• Molecular Formula: C88H90Cl2F3N17O12P4S
• Molecular Weight: 1861.66 g/mol
• Exact Mass: 1859.50
• IUPAC Name: 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
• SMILES: COc1cc(P(C)(C)=O)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccccc2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C#N)cc2OC(F)(F)F)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3OC)c2n1
• InChI: InChI=1S/C26H29N4O4PS.C22H23N4O3P.C21H18ClF3N5O3P.C19H20ClN4O2P/c1-17(2)36(32,33)24-13-9-8-12-22(24)27-25-19-10-6-7-11-20(19)28-26(30-25)29-21-15-14-18(35(4,5)31)16-23(21)34-3;1-28-19-8-6-5-7-18(19)26-12-11-15-14-23-22(25-21(15)26)24-17-10-9-16(30(3,4)27)13-20(17)29-2;1-32-17-9-13(34(2,3)31)5-7-15(17)29-20-27-11-14(22)19(30-20)28-16-6-4-12(10-26)8-18(16)33-21(23,24)25;1-26-17-11-14(27(2,3)25)9-10-16(17)23-19-21-12-15(20)18(24-19)22-13-7-5-4-6-8-13/h6-17H,1-5H3,(H2,27,28,29,30);5-14H,1-4H3,(H,23,24,25);4-9,11H,1-3H3,(H2,27,28,29,30);4-12H,1-3H3,(H2,21,22,23,24)
• InChIKey: KSZTXUHRHUWIJT-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 373.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1861.66
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	7
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-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?

The IUPAC name of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine (CID 159231845) is 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine.

What is the SMILES notation for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?

The canonical SMILES for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine is COc1cc(P(C)(C)=O)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccccc2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C#N)cc2OC(F)(F)F)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3OC)c2n1.

What is the InChIKey of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?

The InChIKey is KSZTXUHRHUWIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N4O4PS.C22H23N4O3P.C21H18ClF3N5O3P.C19H20ClN4O2P/c1-17(2)36(32,33)24-13-9-8-12-22(24)27-25-19-10-6-7-11-20(19)28-26(30-25)29-21-15-14-18(35(4,5)31)16-23(21)34-3;1-28-19-8-6-5-7-18(19)26-12-11-15-14-23-22(25-21(15)26)24-17-10-9-16(30(3,4)27)13-20(17)29-2;1-32-17-9-13(34(2,3)31)5-7-15(17)29-20-27-11-14(22)19(30-20)28-16-6-4-12(10-26)8-18(16)33-21(23,24)25;1-26-17-11-14(27(2,3)25)9-10-16(17)23-19-21-12-15(20)18(24-19)22-13-7-5-4-6-8-13/h6-17H,1-5H3,(H2,27,28,29,30);5-14H,1-4H3,(H,23,24,25);4-9,11H,1-3H3,(H2,27,28,29,30);4-12H,1-3H3,(H2,21,22,23,24).

What are the key properties of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?

4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine has a molecular weight of 1861.66 g/mol, XLogP of 20.50, 27 rotatable bonds, 7 hydrogen bond donors, and 29 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-(trifluoromethoxy)benzonitrile;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 159231845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).