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

C95H111Cl4F3N20O12P4S2 — CID 159654423

About 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 159654423) has the molecular formula C95H111Cl4F3N20O12P4S2 and a molecular weight of 2111.90 g/mol. Its IUPAC name is 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 159654423
• Molecular Formula: C95H111Cl4F3N20O12P4S2
• Molecular Weight: 2111.90 g/mol
• Exact Mass: 2108.58
• IUPAC Name: 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.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.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C30H41ClN7O3P.C22H26ClN4O4PS.C22H26ClN4O3PS.C21H18ClF3N5O2P/c1-36-14-16-38(17-15-36)21-10-12-37(13-11-21)22-6-8-26(27(18-22)40-2)34-30-32-20-24(31)29(35-30)33-25-9-7-23(42(4,5)39)19-28(25)41-3;1-14(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;1-14(2)32(29,30)20-9-7-6-8-19(20)25-21-17(23)13-24-22(27-21)26-18-11-10-16(12-15(18)3)31(4,5)28;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/h6-9,18-21H,10-17H2,1-5H3,(H2,32,33,34,35);6-14H,1-5H3,(H2,24,25,26,27);6-14H,1-5H3,(H2,24,25,26,27);4-9,11H,1-3H3,(H2,27,28,29,30)
• InChIKey: MRZNQVFGHCDUCW-UHFFFAOYSA-N
• XLogP: 21.27
• TPSA: 406.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2111.90
LogP ≤ 5	21.27
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 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 159654423) is 5-chloro-2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile;5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.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.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is MRZNQVFGHCDUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN7O3P.C22H26ClN4O4PS.C22H26ClN4O3PS.C21H18ClF3N5O2P/c1-36-14-16-38(17-15-36)21-10-12-37(13-11-21)22-6-8-26(27(18-22)40-2)34-30-32-20-24(31)29(35-30)33-25-9-7-23(42(4,5)39)19-28(25)41-3;1-14(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;1-14(2)32(29,30)20-9-7-6-8-19(20)25-21-17(23)13-24-22(27-21)26-18-11-10-16(12-15(18)3)31(4,5)28;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/h6-9,18-21H,10-17H2,1-5H3,(H2,32,33,34,35);6-14H,1-5H3,(H2,24,25,26,27);6-14H,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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2111.90 g/mol, XLogP of 21.27, 30 rotatable bonds, 8 hydrogen bond donors, and 32 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-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(5-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159654423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).