4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
C120H141ClF9N26O9P5 — CID 159119096
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(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(N3CCCC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCCC4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Nc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C31H40N7O2P.C26H32ClN6O4P.C25H23F3N5OP.C21H26F3N4OP.C17H20F3N4OP/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;1-30(2,29)17-8-6-15(7-9-17)27-20-25-12-18(21(22,23)24)19(28-20)26-16-10-13-4-3-5-14(13)11-16;1-26(2,25)13-7-5-12(6-8-13)22-16-21-11-14(17(18,19)20)15(23-16)24-9-3-4-10-24/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);6-9,12-14,16H,3-5,10-11H2,1-2H3,(H2,25,26,27,28);5-8,11H,3-4,9-10H2,1-2H3,(H,21,22,23)
InChIKeyKFLPJZOQOZARTQ-UHFFFAOYSA-N
MW2452.93 g/mol
LogP25.51
Rot. Bonds32
About 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 159119096) has the molecular formula C120H141ClF9N26O9P5 and a molecular weight of 2452.93 g/mol. Its IUPAC name is 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine |
|---|---|
| PubChem CID | 159119096 |
| Molecular Formula | C120H141ClF9N26O9P5 |
| Molecular Weight | 2452.93 g/mol |
| Exact Mass | 2450.96 |
| IUPAC Name | 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)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(N3CCCC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCCC4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Nc4ccccc4)cc3)n2)cc1 |
| InChI | InChI=1S/C31H40N7O2P.C26H32ClN6O4P.C25H23F3N5OP.C21H26F3N4OP.C17H20F3N4OP/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;1-30(2,29)17-8-6-15(7-9-17)27-20-25-12-18(21(22,23)24)19(28-20)26-16-10-13-4-3-5-14(13)11-16;1-26(2,25)13-7-5-12(6-8-13)22-16-21-11-14(17(18,19)20)15(23-16)24-9-3-4-10-24/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);6-9,12-14,16H,3-5,10-11H2,1-2H3,(H2,25,26,27,28);5-8,11H,3-4,9-10H2,1-2H3,(H,21,22,23) |
| InChIKey | KFLPJZOQOZARTQ-UHFFFAOYSA-N |
| XLogP | 25.51 |
| TPSA | 391.65 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2452.93 |
| LogP ≤ 5 | 25.51 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine (CID 159119096) is 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)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(N3CCCC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCCC4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Nc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KFLPJZOQOZARTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N7O2P.C26H32ClN6O4P.C25H23F3N5OP.C21H26F3N4OP.C17H20F3N4OP/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;1-30(2,29)17-8-6-15(7-9-17)27-20-25-12-18(21(22,23)24)19(28-20)26-16-10-13-4-3-5-14(13)11-16;1-26(2,25)13-7-5-12(6-8-13)22-16-21-11-14(17(18,19)20)15(23-16)24-9-3-4-10-24/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);6-9,12-14,16H,3-5,10-11H2,1-2H3,(H2,25,26,27,28);5-8,11H,3-4,9-10H2,1-2H3,(H,21,22,23).
What are the key properties of 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine?
4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 2452.93 g/mol, XLogP of 25.51, 32 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;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;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 159119096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159119096 — identifiers, structure, computed properties (public domain)
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