(8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol

C271H276F3N65O15 — CID 159611490

About (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol

(8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol (PubChem CID 159611490) has the molecular formula C271H276F3N65O15 and a molecular weight of 4740.62 g/mol. Its IUPAC name is (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol
• PubChem CID: 159611490
• Molecular Formula: C271H276F3N65O15
• Molecular Weight: 4740.62 g/mol
• Exact Mass: 4737.28
• IUPAC Name: (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol
• SMILES: CC(O)C(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)CC1.CN1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)COc4ccccc43)cn2)CC1.O=C(CO)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)CC1.O=C1NC[C@@H]2CN(c3ncc(-c4ccc5nc6n(c5n4)C4(CCC6)CCc5ccccc54)cn3)CCN12.OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)CC1(F)F.OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCc4ccccc43)COC5)cn2)CC1.OCC1(F)CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)CC1.OCC1CCCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)C1.c1ccc2c(c1)CCC21CCCc2nc3ccc(-c4cnc(N5CCCOCC5)nc4)nc3n21.c1ccc2c(c1)OCC21COCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)nc3n21
• InChI: InChI=1S/C29H31N7O2.C28H29FN6O.C28H28N8O.C28H29N7O2.C28H30N6O.C27H26F2N6O.C27H28N6O.C26H27N7O.C26H26N6O2.C24H22N6O3/c1-19(37)27(38)34-13-15-35(16-14-34)28-30-17-21(18-31-28)23-8-9-24-26(33-23)36-25(32-24)7-4-11-29(36)12-10-20-5-2-3-6-22(20)29;29-27(18-36)12-14-34(15-13-27)26-30-16-20(17-31-26)22-7-8-23-25(33-22)35-24(32-23)6-3-10-28(35)11-9-19-4-1-2-5-21(19)28;37-27-31-16-20-17-34(12-13-35(20)27)26-29-14-19(15-30-26)22-7-8-23-25(33-22)36-24(32-23)6-3-10-28(36)11-9-18-4-1-2-5-21(18)28;36-18-25(37)33-12-14-34(15-13-33)27-29-16-20(17-30-27)22-7-8-23-26(32-22)35-24(31-23)6-3-10-28(35)11-9-19-4-1-2-5-21(19)28;35-18-19-5-4-14-33(17-19)27-29-15-21(16-30-27)23-9-10-24-26(32-23)34-25(31-24)8-3-12-28(34)13-11-20-6-1-2-7-22(20)28;28-27(29)16-34(13-10-22(27)36)25-30-14-18(15-31-25)20-7-8-21-24(33-20)35-23(32-21)6-3-11-26(35)12-9-17-4-1-2-5-19(17)26;1-2-6-21-19(5-1)10-12-27(21)11-3-7-24-30-23-9-8-22(31-25(23)33(24)27)20-17-28-26(29-18-20)32-13-4-15-34-16-14-32;1-31-11-13-32(14-12-31)25-27-15-18(16-28-25)20-8-9-21-24(30-20)33-23(29-21)7-4-10-26(33)17-34-22-6-3-2-5-19(22)26;33-19-8-11-31(12-9-19)25-27-13-18(14-28-25)21-5-6-22-24(30-21)32-23(29-22)15-34-16-26(32)10-7-17-3-1-2-4-20(17)26;1-2-4-20-17(3-1)24(15-33-20)14-32-13-21-27-19-6-5-18(28-22(19)30(21)24)16-11-25-23(26-12-16)29-7-9-31-10-8-29/h2-3,5-6,8-9,17-19,37H,4,7,10-16H2,1H3;1-2,4-5,7-8,16-17,36H,3,6,9-15,18H2;1-2,4-5,7-8,14-15,20H,3,6,9-13,16-17H2,(H,31,37);1-2,4-5,7-8,16-17,36H,3,6,9-15,18H2;1-2,6-7,9-10,15-16,19,35H,3-5,8,11-14,17-18H2;1-2,4-5,7-8,14-15,22,36H,3,6,9-13,16H2;1-2,5-6,8-9,17-18H,3-4,7,10-16H2;2-3,5-6,8-9,15-16H,4,7,10-14,17H2,1H3;1-6,13-14,19,33H,7-12,15-16H2;1-6,11-12H,7-10,13-15H2/t;;20-,28?;;;;;;;/m..1......./s1
• InChIKey: MMTAVIRYRIOBQK-NNWRJCKGSA-N
• XLogP: 33.80
• TPSA: 850.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 76
• Rotatable Bonds: 24
• Heavy Atoms: 354
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4740.62
LogP ≤ 5	33.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	76

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol?

The IUPAC name of (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol (CID 159611490) is (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol.

What is the SMILES notation for (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol?

The canonical SMILES for (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol is CC(O)C(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)CC1.CN1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)COc4ccccc43)cn2)CC1.O=C(CO)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)CC1.O=C1NC[C@@H]2CN(c3ncc(-c4ccc5nc6n(c5n4)C4(CCC6)CCc5ccccc54)cn3)CCN12.OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)CC1(F)F.OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCc4ccccc43)COC5)cn2)CC1.OCC1(F)CCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)CC1.OCC1CCCN(c2ncc(-c3ccc4nc5n(c4n3)C3(CCC5)CCc4ccccc43)cn2)C1.c1ccc2c(c1)CCC21CCCc2nc3ccc(-c4cnc(N5CCCOCC5)nc4)nc3n21.c1ccc2c(c1)OCC21COCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)nc3n21.

What is the InChIKey of (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol?

The InChIKey is MMTAVIRYRIOBQK-NNWRJCKGSA-N. The full InChI is InChI=1S/C29H31N7O2.C28H29FN6O.C28H28N8O.C28H29N7O2.C28H30N6O.C27H26F2N6O.C27H28N6O.C26H27N7O.C26H26N6O2.C24H22N6O3/c1-19(37)27(38)34-13-15-35(16-14-34)28-30-17-21(18-31-28)23-8-9-24-26(33-23)36-25(32-24)7-4-11-29(36)12-10-20-5-2-3-6-22(20)29;29-27(18-36)12-14-34(15-13-27)26-30-16-20(17-31-26)22-7-8-23-25(33-22)35-24(32-23)6-3-10-28(35)11-9-19-4-1-2-5-21(19)28;37-27-31-16-20-17-34(12-13-35(20)27)26-29-14-19(15-30-26)22-7-8-23-25(33-22)36-24(32-23)6-3-10-28(36)11-9-18-4-1-2-5-21(18)28;36-18-25(37)33-12-14-34(15-13-33)27-29-16-20(17-30-27)22-7-8-23-26(32-22)35-24(31-23)6-3-10-28(35)11-9-19-4-1-2-5-21(19)28;35-18-19-5-4-14-33(17-19)27-29-15-21(16-30-27)23-9-10-24-26(32-23)34-25(31-24)8-3-12-28(34)13-11-20-6-1-2-7-22(20)28;28-27(29)16-34(13-10-22(27)36)25-30-14-18(15-31-25)20-7-8-21-24(33-20)35-23(32-21)6-3-11-26(35)12-9-17-4-1-2-5-19(17)26;1-2-6-21-19(5-1)10-12-27(21)11-3-7-24-30-23-9-8-22(31-25(23)33(24)27)20-17-28-26(29-18-20)32-13-4-15-34-16-14-32;1-31-11-13-32(14-12-31)25-27-15-18(16-28-25)20-8-9-21-24(30-20)33-23(29-21)7-4-10-26(33)17-34-22-6-3-2-5-19(22)26;33-19-8-11-31(12-9-19)25-27-13-18(14-28-25)21-5-6-22-24(30-21)32-23(29-22)15-34-16-26(32)10-7-17-3-1-2-4-20(17)26;1-2-4-20-17(3-1)24(15-33-20)14-32-13-21-27-19-6-5-18(28-22(19)30(21)24)16-11-25-23(26-12-16)29-7-9-31-10-8-29/h2-3,5-6,8-9,17-19,37H,4,7,10-16H2,1H3;1-2,4-5,7-8,16-17,36H,3,6,9-15,18H2;1-2,4-5,7-8,14-15,20H,3,6,9-13,16-17H2,(H,31,37);1-2,4-5,7-8,16-17,36H,3,6,9-15,18H2;1-2,6-7,9-10,15-16,19,35H,3-5,8,11-14,17-18H2;1-2,4-5,7-8,14-15,22,36H,3,6,9-13,16H2;1-2,5-6,8-9,17-18H,3-4,7,10-16H2;2-3,5-6,8-9,15-16H,4,7,10-14,17H2,1H3;1-6,13-14,19,33H,7-12,15-16H2;1-6,11-12H,7-10,13-15H2/t;;20-,28?;;;;;;;/m..1......./s1.

What are the key properties of (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol?

(8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol has a molecular weight of 4740.62 g/mol, XLogP of 33.80, 24 rotatable bonds, 7 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-7-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3,3-difluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;[4-fluoro-1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-yl]methanol;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]ethanone;2-hydroxy-1-[4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one;4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];4-(2-morpholin-4-ylpyrimidin-5-yl)spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];1-(5-spiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-4-ol;4-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)-1,4-oxazepane;[1-(5-spiro[1,2-dihydroindene-3,13'-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]-4'-ylpyrimidin-2-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 159611490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).