bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C91H108Cl3F3N18O15P4S3 — CID 160843955

About bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 160843955) has the molecular formula C91H108Cl3F3N18O15P4S3 and a molecular weight of 2077.43 g/mol. Its IUPAC name is bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 160843955
• Molecular Formula: C91H108Cl3F3N18O15P4S3
• Molecular Weight: 2077.43 g/mol
• Exact Mass: 2074.54
• IUPAC Name: bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P2(=O)CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2C3C=CC(C3)[C@H]2C(N)=O)n1
• InChI: InChI=1S/C24H30ClN6O3P.C23H26F3N4O4PS.2C22H26ClN4O4PS/c1-31-7-9-35(33,10-8-31)16-5-6-18(19(12-16)34-2)28-24-27-13-17(25)23(30-24)29-21-15-4-3-14(11-15)20(21)22(26)32;1-14(2)36(32,33)20-9-7-6-8-18(20)28-21-16(23(24,25)26)13-27-22(30-21)29-17-11-10-15(35(4,5)31)12-19(17)34-3;2*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/h3-6,12-15,20-21H,7-11H2,1-2H3,(H2,26,32)(H2,27,28,29,30);6-14H,1-5H3,(H2,27,28,29,30);2*6-14H,1-5H3,(H2,24,25,26,27)/t14?,15?,20-,21+;;;/m1.../s1
• InChIKey: SIJWYSYQYYOWBB-JYHIFMAISA-N
• XLogP: 18.44
• TPSA: 453.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.43
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 160843955) is bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P2(=O)CCN(C)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2C3C=CC(C3)[C@H]2C(N)=O)n1.

What is the InChIKey of bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is SIJWYSYQYYOWBB-JYHIFMAISA-N. The full InChI is InChI=1S/C24H30ClN6O3P.C23H26F3N4O4PS.2C22H26ClN4O4PS/c1-31-7-9-35(33,10-8-31)16-5-6-18(19(12-16)34-2)28-24-27-13-17(25)23(30-24)29-21-15-4-3-14(11-15)20(21)22(26)32;1-14(2)36(32,33)20-9-7-6-8-18(20)28-21-16(23(24,25)26)13-27-22(30-21)29-17-11-10-15(35(4,5)31)12-19(17)34-3;2*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/h3-6,12-15,20-21H,7-11H2,1-2H3,(H2,26,32)(H2,27,28,29,30);6-14H,1-5H3,(H2,27,28,29,30);2*6-14H,1-5H3,(H2,24,25,26,27)/t14?,15?,20-,21+;;;/m1.../s1.

What are the key properties of bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 2077.43 g/mol, XLogP of 18.44, 31 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine);(2R,3S)-3-[[5-chloro-2-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160843955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).