7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
C96H109N25O4 — CID 157345426
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCN1CCN(c2ccc3nc(-c4cc(C)c5nc(C)cn5c4)cc(=O)n3c2)CC1.CCc1nc(C)cn2nc(-c3cc(=O)n4cc(N5CC[C@@H](N(C)C)C5)cc(C)c4n3)cc12.Cc1cn2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@@]6(C)C5)ccc4n3)cc(C)c2n1.Cc1cn2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc(C)c2n1
InChIInChI=1S/C25H28N6O.C24H29N7O.C24H26N6O.C23H26N6O/c1-17-11-19(14-29-13-18(2)26-24(17)29)21-12-23(32)31-15-20(5-6-22(31)27-21)28-9-10-30-8-4-7-25(30,3)16-28;1-6-19-22-10-21(27-31(22)12-16(3)25-19)20-11-23(32)30-14-18(9-15(2)24(30)26-20)29-8-7-17(13-29)28(4)5;1-16-10-18(13-29-12-17(2)25-24(16)29)21-11-23(31)30-15-20(5-6-22(30)26-21)28-9-8-27-7-3-4-19(27)14-28;1-4-26-7-9-27(10-8-26)19-5-6-21-25-20(12-22(30)29(21)15-19)18-11-16(2)23-24-17(3)13-28(23)14-18/h5-6,11-15H,4,7-10,16H2,1-3H3;9-12,14,17H,6-8,13H2,1-5H3;5-6,10-13,15,19H,3-4,7-9,14H2,1-2H3;5-6,11-15H,4,7-10H2,1-3H3/t25-;17-;19-;/m010./s1
InChIKeyBGXFKHLPQSTFNW-PQURPCSOSA-N
MW1677.10 g/mol
LogP11.70
Rot. Bonds11
About 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 157345426) has the molecular formula C96H109N25O4 and a molecular weight of 1677.10 g/mol. Its IUPAC name is 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.
Molecular Properties
| Compound Name | 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one |
|---|---|
| PubChem CID | 157345426 |
| Molecular Formula | C96H109N25O4 |
| Molecular Weight | 1677.10 g/mol |
| Exact Mass | 1675.91 |
| IUPAC Name | 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one |
| SMILES | CCN1CCN(c2ccc3nc(-c4cc(C)c5nc(C)cn5c4)cc(=O)n3c2)CC1.CCc1nc(C)cn2nc(-c3cc(=O)n4cc(N5CC[C@@H](N(C)C)C5)cc(C)c4n3)cc12.Cc1cn2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@@]6(C)C5)ccc4n3)cc(C)c2n1.Cc1cn2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc(C)c2n1 |
| InChI | InChI=1S/C25H28N6O.C24H29N7O.C24H26N6O.C23H26N6O/c1-17-11-19(14-29-13-18(2)26-24(17)29)21-12-23(32)31-15-20(5-6-22(31)27-21)28-9-10-30-8-4-7-25(30,3)16-28;1-6-19-22-10-21(27-31(22)12-16(3)25-19)20-11-23(32)30-14-18(9-15(2)24(30)26-20)29-8-7-17(13-29)28(4)5;1-16-10-18(13-29-12-17(2)25-24(16)29)21-11-23(31)30-15-20(5-6-22(30)26-21)28-9-8-27-7-3-4-19(27)14-28;1-4-26-7-9-27(10-8-26)19-5-6-21-25-20(12-22(30)29(21)15-19)18-11-16(2)23-24-17(3)13-28(23)14-18/h5-6,11-15H,4,7-10,16H2,1-3H3;9-12,14,17H,6-8,13H2,1-5H3;5-6,10-13,15,19H,3-4,7-9,14H2,1-2H3;5-6,11-15H,4,7-10H2,1-3H3/t25-;17-;19-;/m010./s1 |
| InChIKey | BGXFKHLPQSTFNW-PQURPCSOSA-N |
| XLogP | 11.70 |
| TPSA | 245.49 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1677.10 |
| LogP ≤ 5 | 11.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 29 |
Frequently Asked Questions
What is the IUPAC name of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 157345426) is 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is CCN1CCN(c2ccc3nc(-c4cc(C)c5nc(C)cn5c4)cc(=O)n3c2)CC1.CCc1nc(C)cn2nc(-c3cc(=O)n4cc(N5CC[C@@H](N(C)C)C5)cc(C)c4n3)cc12.Cc1cn2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@@]6(C)C5)ccc4n3)cc(C)c2n1.Cc1cn2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc(C)c2n1.
What is the InChIKey of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BGXFKHLPQSTFNW-PQURPCSOSA-N. The full InChI is InChI=1S/C25H28N6O.C24H29N7O.C24H26N6O.C23H26N6O/c1-17-11-19(14-29-13-18(2)26-24(17)29)21-12-23(32)31-15-20(5-6-22(31)27-21)28-9-10-30-8-4-7-25(30,3)16-28;1-6-19-22-10-21(27-31(22)12-16(3)25-19)20-11-23(32)30-14-18(9-15(2)24(30)26-20)29-8-7-17(13-29)28(4)5;1-16-10-18(13-29-12-17(2)25-24(16)29)21-11-23(31)30-15-20(5-6-22(30)26-21)28-9-8-27-7-3-4-19(27)14-28;1-4-26-7-9-27(10-8-26)19-5-6-21-25-20(12-22(30)29(21)15-19)18-11-16(2)23-24-17(3)13-28(23)14-18/h5-6,11-15H,4,7-10,16H2,1-3H3;9-12,14,17H,6-8,13H2,1-5H3;5-6,10-13,15,19H,3-4,7-9,14H2,1-2H3;5-6,11-15H,4,7-10H2,1-3H3/t25-;17-;19-;/m010./s1.
What are the key properties of 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 1677.10 g/mol, XLogP of 11.70, 11 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-(4-ethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 157345426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157345426 — identifiers, structure, computed properties (public domain)
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