About 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine
7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine (PubChem CID 157294757) has the molecular formula C126H129N33O5
and a molecular weight of 2185.64 g/mol. Its IUPAC name is 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine.
Frequently Asked Questions
What is the IUPAC name of 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine (CID 157294757) is 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine is Cc1ccc(C)c(C2CCc3nc4ccc(-c5cnc(N6CCC(O)CC6)nc5)nc4n32)c1.Cc1ccc(C)c(C2CCc3nc4ccc(-c5cnc(N6CCN7C(=O)NCC7C6)nc5)nc4n32)c1.Cc1ccc(C)c(C2CCc3nc4ccc(-c5cnc(N6CCNC(=O)C6)nc5)nc4n32)c1.Cc1ccc(C)c(C2CCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)nc4n32)c1.c1ccc([C@H]2CCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)nc4n32)cc1.
What is the InChIKey of 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine?
The InChIKey is BBFILEBALCVJKR-RSBHAWHXSA-N. The full InChI is InChI=1S/C27H28N8O.C26H28N6O.C25H25N7O.C25H26N6O.C23H22N6O/c1-16-3-4-17(2)20(11-16)23-7-8-24-31-22-6-5-21(32-25(22)35(23)24)18-12-28-26(29-13-18)33-9-10-34-19(15-33)14-30-27(34)36;1-16-3-4-17(2)20(13-16)23-7-8-24-29-22-6-5-21(30-25(22)32(23)24)18-14-27-26(28-15-18)31-11-9-19(33)10-12-31;1-15-3-4-16(2)18(11-15)21-7-8-22-29-20-6-5-19(30-24(20)32(21)22)17-12-27-25(28-13-17)31-10-9-26-23(33)14-31;1-16-3-4-17(2)19(13-16)22-7-8-23-28-21-6-5-20(29-24(21)31(22)23)18-14-26-25(27-15-18)30-9-11-32-12-10-30;1-2-4-16(5-3-1)20-8-9-21-26-19-7-6-18(27-22(19)29(20)21)17-14-24-23(25-15-17)28-10-12-30-13-11-28/h3-6,11-13,19,23H,7-10,14-15H2,1-2H3,(H,30,36);3-6,13-15,19,23,33H,7-12H2,1-2H3;3-6,11-13,21H,7-10,14H2,1-2H3,(H,26,33);3-6,13-15,22H,7-12H2,1-2H3;1-7,14-15,20H,8-13H2/t;;;;20-/m....1/s1.
What are the key properties of 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine?
7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine has a molecular weight of 2185.64 g/mol, XLogP of 17.37, 15 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine;4-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one;1-[5-[3-(2,5-dimethylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-ol;4-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 157294757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).