4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C82H95ClF3N18O7P3 — CID 162114537

About 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 162114537) has the molecular formula C82H95ClF3N18O7P3 and a molecular weight of 1630.15 g/mol. Its IUPAC name is 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 162114537
• Molecular Formula: C82H95ClF3N18O7P3
• Molecular Weight: 1630.15 g/mol
• Exact Mass: 1628.65
• IUPAC Name: 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccn(-c3ccccc3P(C)(C)=O)c2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Nc4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C31H40N7O2P.C26H32ClN6O4P.C25H23F3N5OP/c1-35-17-19-37(20-18-35)24-12-14-36(15-13-24)25-9-10-26(28(21-25)40-2)33-31-32-22-23-11-16-38(30(23)34-31)27-7-5-6-8-29(27)41(3,4)39;1-32(2)15-24(34)33-10-9-16-11-22(36-3)20(13-21(16)33)29-25-18(27)14-28-26(31-25)30-19-8-7-17(38(5,6)35)12-23(19)37-4;1-35(2,34)21-14-12-20(13-15-21)32-24-29-16-22(25(26,27)28)23(33-24)31-19-10-8-18(9-11-19)30-17-6-4-3-5-7-17/h5-11,16,21-22,24H,12-15,17-20H2,1-4H3,(H,32,33,34);7-8,11-14H,9-10,15H2,1-6H3,(H2,28,29,30,31);3-16,30H,1-2H3,(H2,29,31,32,33)
• InChIKey: ZGPBBAQRCVFFPQ-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 266.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1630.15
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 162114537) is 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccn(-c3ccccc3P(C)(C)=O)c2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Nc4ccccc4)cc3)n2)cc1.

What is the InChIKey of 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is ZGPBBAQRCVFFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N7O2P.C26H32ClN6O4P.C25H23F3N5OP/c1-35-17-19-37(20-18-35)24-12-14-36(15-13-24)25-9-10-26(28(21-25)40-2)33-31-32-22-23-11-16-38(30(23)34-31)27-7-5-6-8-29(27)41(3,4)39;1-32(2)15-24(34)33-10-9-16-11-22(36-3)20(13-21(16)33)29-25-18(27)14-28-26(31-25)30-19-8-7-17(38(5,6)35)12-23(19)37-4;1-35(2,34)21-14-12-20(13-15-21)32-24-29-16-22(25(26,27)28)23(33-24)31-19-10-8-18(9-11-19)30-17-6-4-3-5-7-17/h5-11,16,21-22,24H,12-15,17-20H2,1-4H3,(H,32,33,34);7-8,11-14H,9-10,15H2,1-6H3,(H2,28,29,30,31);3-16,30H,1-2H3,(H2,29,31,32,33).

What are the key properties of 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1630.15 g/mol, XLogP of 15.94, 23 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 162114537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).