5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C93H112ClF6N19O10P4S — CID 161438649

About 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 161438649) has the molecular formula C93H112ClF6N19O10P4S and a molecular weight of 1961.45 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 161438649
• Molecular Formula: C93H112ClF6N19O10P4S
• Molecular Weight: 1961.45 g/mol
• Exact Mass: 1959.71
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(C)cccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3S(=O)(=O)C(C)C)c2n1.COc1ccc2c(c1)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2
• InChI: InChI=1S/C30H41ClN7O2P.C24H27N4O4PS.C23H24F3N4O2P.C16H20F3N4O2P/c1-21-7-6-8-27(41(4,5)39)28(21)34-29-24(31)20-32-30(35-29)33-25-10-9-23(19-26(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38;1-16(2)34(30,31)22-9-7-6-8-20(22)28-13-12-17-15-25-24(27-23(17)28)26-19-11-10-18(33(4,5)29)14-21(19)32-3;1-32-18-7-4-15-10-11-30(14-16(15)12-18)21-20(23(24,25)26)13-27-22(29-21)28-17-5-8-19(9-6-17)33(2,3)31;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35);6-16H,1-5H3,(H,25,26,27);4-9,12-13H,10-11,14H2,1-3H3,(H,27,28,29);6-9H,1-5H3,(H,20,21,22)
• InChIKey: VYZAHGLCCXJESG-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 323.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.45
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	5
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 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 161438649) is 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(C)cccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3S(=O)(=O)C(C)C)c2n1.COc1ccc2c(c1)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is VYZAHGLCCXJESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN7O2P.C24H27N4O4PS.C23H24F3N4O2P.C16H20F3N4O2P/c1-21-7-6-8-27(41(4,5)39)28(21)34-29-24(31)20-32-30(35-29)33-25-10-9-23(19-26(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38;1-16(2)34(30,31)22-9-7-6-8-20(22)28-13-12-17-15-25-24(27-23(17)28)26-19-11-10-18(33(4,5)29)14-21(19)32-3;1-32-18-7-4-15-10-11-30(14-16(15)12-18)21-20(23(24,25)26)13-27-22(29-21)28-17-5-8-19(9-6-17)33(2,3)31;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35);6-16H,1-5H3,(H,25,26,27);4-9,12-13H,10-11,14H2,1-3H3,(H,27,28,29);6-9H,1-5H3,(H,20,21,22).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1961.45 g/mol, XLogP of 18.62, 25 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 161438649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).