C152H117F24N41 — CID 172969990
4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-[5-(cyclopropylmethyl)-3-pyridinyl]-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-cyclopropyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172969990) has the molecular formula C152H117F24N41 and a molecular weight of 2973.85 g/mol. Its IUPAC name is 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-[5-(cyclopropylmethyl)-3-pyridinyl]-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-cyclopropyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
| Compound Name | 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-[5-(cyclopropylmethyl)-3-pyridinyl]-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-cyclopropyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
|---|---|
| PubChem CID | 172969990 |
| Molecular Formula | C152H117F24N41 |
| Molecular Weight | 2973.85 g/mol |
| Exact Mass | 2972.00 |
| IUPAC Name | 4-(5-benzyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-[5-(cyclopropylmethyl)-3-pyridinyl]-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-cyclopropyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;4-(5-ethyl-3-pyridinyl)-5-fluoro-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-phenyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(5-propan-2-yl-3-pyridinyl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine |
| SMILES | CC(C)c1cncc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)c1.CCc1cncc(-c2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)ncc2F)c1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1-c1ccccc1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1-c1cncc(C2CC2)c1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1-c1cncc(CC2CC2)c1.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc1-c1cncc(Cc2ccccc2)c1 |
| InChI | InChI=1S/C29H21F4N7.C26H21F4N7.C25H19F4N7.C25H21F4N7.C24H19F4N7.C23H16F4N6/c30-26-18-36-28(39-27(26)21-12-20(14-34-15-21)11-19-5-2-1-3-6-19)40-37-17-24-9-10-25(16-35-24)38-23-8-4-7-22(13-23)29(31,32)33;27-23-15-33-25(36-24(23)18-9-17(11-31-12-18)8-16-4-5-16)37-34-14-21-6-7-22(13-32-21)35-20-3-1-2-19(10-20)26(28,29)30;26-22-14-32-24(35-23(22)17-8-16(10-30-11-17)15-4-5-15)36-33-13-20-6-7-21(12-31-20)34-19-3-1-2-18(9-19)25(27,28)29;1-15(2)16-8-17(11-30-10-16)23-22(26)14-32-24(35-23)36-33-13-20-6-7-21(12-31-20)34-19-5-3-4-18(9-19)25(27,28)29;1-2-15-8-16(11-29-10-15)22-21(25)14-31-23(34-22)35-32-13-19-6-7-20(12-30-19)33-18-5-3-4-17(9-18)24(26,27)28;24-20-14-29-22(32-21(20)15-5-2-1-3-6-15)33-30-13-18-9-10-19(12-28-18)31-17-8-4-7-16(11-17)23(25,26)27/h1-10,12-18,38H,11H2,(H,36,39,40);1-3,6-7,9-16,35H,4-5,8H2,(H,33,36,37);1-3,6-15,34H,4-5H2,(H,32,35,36);3-15,34H,1-2H3,(H,32,35,36);3-14,33H,2H2,1H3,(H,31,34,35);1-14,31H,(H,29,32,33)/b37-17+;34-14+;2*33-13+;32-13+;30-13+ |
| InChIKey | SEJMGVUCPIQNFN-VNKQRQKCSA-N |
| XLogP | 37.40 |
| TPSA | 514.99 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 217 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2973.85 |
| LogP ≤ 5 | 37.40 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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