5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C97H121ClF3N19O14P4S3 — CID 161180176

About 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine

5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 161180176) has the molecular formula C97H121ClF3N19O14P4S3 and a molecular weight of 2089.70 g/mol. Its IUPAC name is 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 161180176
• Molecular Formula: C97H121ClF3N19O14P4S3
• Molecular Weight: 2089.70 g/mol
• Exact Mass: 2087.71
• IUPAC Name: 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(P(C)(C)=O)c2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C29H39ClN7O2P.C23H26F3N4O4PS.C23H29N4O4PS.C22H27N4O4PS/c1-35-12-10-22(11-13-35)36-14-16-37(17-15-36)23-8-9-26(27(19-23)39-2)33-29-31-20-25(30)28(34-29)32-21-6-5-7-24(18-21)40(3,4)38;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;1-15(2)33(29,30)21-10-8-7-9-19(21)25-22-16(3)14-24-23(27-22)26-18-12-11-17(32(5,6)28)13-20(18)31-4;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/h5-9,18-20,22H,10-17H2,1-4H3,(H2,31,32,33,34);6-14H,1-5H3,(H2,27,28,29,30);7-15H,1-6H3,(H2,24,25,26,27);6-15H,1-5H3,(H2,23,24,25,26)
• InChIKey: USIPGYQFFDTVKY-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 416.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2089.70
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 161180176) is 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(P(C)(C)=O)c2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is USIPGYQFFDTVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN7O2P.C23H26F3N4O4PS.C23H29N4O4PS.C22H27N4O4PS/c1-35-12-10-22(11-13-35)36-14-16-37(17-15-36)23-8-9-26(27(19-23)39-2)33-29-31-20-25(30)28(34-29)32-21-6-5-7-24(18-21)40(3,4)38;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;1-15(2)33(29,30)21-10-8-7-9-19(21)25-22-16(3)14-24-23(27-22)26-18-12-11-17(32(5,6)28)13-20(18)31-4;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/h5-9,18-20,22H,10-17H2,1-4H3,(H2,31,32,33,34);6-14H,1-5H3,(H2,27,28,29,30);7-15H,1-6H3,(H2,24,25,26,27);6-15H,1-5H3,(H2,23,24,25,26).

What are the key properties of 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 2089.70 g/mol, XLogP of 19.62, 32 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(3-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)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)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161180176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).