About 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one
6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one (PubChem CID 157440979) has the molecular formula C134H155F5N22O18
and a molecular weight of 2456.84 g/mol. Its IUPAC name is 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one.
Frequently Asked Questions
What is the IUPAC name of 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one (CID 157440979) is 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CC2CCOC(=O)C2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@@H]2OCCO[C@@H]2C1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@@H]2[C@@H](C1)OCCN2C.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@@H]2[C@@H](C1)OCCN2Cc1ccccc1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1C[C@H]2OCCO[C@@H]2C1.
What is the InChIKey of 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The InChIKey is BRQYVZHQDGCYJA-BIALNCKCSA-N. The full InChI is InChI=1S/C32H36FN5O3.C26H32FN5O3.C26H29FN4O4.2C25H29FN4O4/c1-22-15-24(9-10-26(22)33)36-32-25-16-30(29(39-2)17-27(25)34-21-35-32)40-13-6-11-37-19-28-31(20-37)41-14-12-38(28)18-23-7-4-3-5-8-23;1-17-11-18(5-6-20(17)27)30-26-19-12-24(23(33-3)13-21(19)28-16-29-26)34-9-4-7-32-14-22-25(15-32)35-10-8-31(22)2;1-16-10-18(4-5-21(16)27)30-25-19-11-24(23(33-2)12-22(19)28-15-29-25)34-8-3-7-31-13-17-6-9-35-26(32)20(17)14-31;2*1-16-10-17(4-5-19(16)26)29-25-18-11-22(21(31-2)12-20(18)27-15-28-25)32-7-3-6-30-13-23-24(14-30)34-9-8-33-23/h3-5,7-10,15-17,21,28,31H,6,11-14,18-20H2,1-2H3,(H,34,35,36);5-6,11-13,16,22,25H,4,7-10,14-15H2,1-3H3,(H,28,29,30);4-5,10-12,15,17,20H,3,6-9,13-14H2,1-2H3,(H,28,29,30);2*4-5,10-12,15,23-24H,3,6-9,13-14H2,1-2H3,(H,27,28,29)/t28-,31-;22-,25-;;23-,24+;23-,24-/m11..1/s1.
What are the key properties of 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one has a molecular weight of 2456.84 g/mol, XLogP of 20.29, 42 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;6-[3-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine;2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 157440979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).