C127H110F15N31 — CID 172973630
7-(cyclopropylmethyl)-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;8-(cyclopropylmethyl)-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;7-cyclopropyl-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;8-cyclopropyl-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;7-N-cyclopropyl-4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine (PubChem CID 172973630) has the molecular formula C127H110F15N31 and a molecular weight of 2355.46 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;8-(cyclopropylmethyl)-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;7-cyclopropyl-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;8-cyclopropyl-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;7-N-cyclopropyl-4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine.
| Compound Name | 7-(cyclopropylmethyl)-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;8-(cyclopropylmethyl)-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;7-cyclopropyl-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;8-cyclopropyl-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;7-N-cyclopropyl-4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine |
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| PubChem CID | 172973630 |
| Molecular Formula | C127H110F15N31 |
| Molecular Weight | 2355.46 g/mol |
| Exact Mass | 2353.93 |
| IUPAC Name | 7-(cyclopropylmethyl)-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;8-(cyclopropylmethyl)-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;7-cyclopropyl-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;8-cyclopropyl-4-methyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine;7-N-cyclopropyl-4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine |
| SMILES | Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2c(C3CC3)cccc12.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2c(CC3CC3)cccc12.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2cc(C3CC3)ccc12.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2cc(CC3CC3)ccc12.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2cc(NC3CC3)ccc12 |
| InChI | InChI=1S/2C26H23F3N6.C25H22F3N7.2C25H21F3N6/c1-16-23-7-2-4-18(12-17-8-9-17)24(23)34-25(32-16)35-31-15-21-10-11-22(14-30-21)33-20-6-3-5-19(13-20)26(27,28)29;1-16-23-10-7-18(11-17-5-6-17)12-24(23)34-25(32-16)35-31-15-21-8-9-22(14-30-21)33-20-4-2-3-19(13-20)26(27,28)29;1-15-22-10-9-19(32-17-5-6-17)12-23(22)34-24(31-15)35-30-14-20-7-8-21(13-29-20)33-18-4-2-3-16(11-18)25(26,27)28;1-15-21-6-3-7-22(16-8-9-16)23(21)33-24(31-15)34-30-14-19-10-11-20(13-29-19)32-18-5-2-4-17(12-18)25(26,27)28;1-15-22-10-7-17(16-5-6-16)11-23(22)33-24(31-15)34-30-14-20-8-9-21(13-29-20)32-19-4-2-3-18(12-19)25(26,27)28/h2-7,10-11,13-15,17,33H,8-9,12H2,1H3,(H,32,34,35);2-4,7-10,12-15,17,33H,5-6,11H2,1H3,(H,32,34,35);2-4,7-14,17,32-33H,5-6H2,1H3,(H,31,34,35);2-7,10-14,16,32H,8-9H2,1H3,(H,31,33,34);2-4,7-14,16,32H,5-6H2,1H3,(H,31,33,34)/b2*31-15+;3*30-14+ |
| InChIKey | ZLGSYLCQCBAZLO-BTYHRBKCSA-N |
| XLogP | 31.94 |
| TPSA | 387.48 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 173 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2355.46 |
| LogP ≤ 5 | 31.94 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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