0K1
Summary
| Name: | 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide |
| Formula: | C25 H28 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 444.529 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-amino-N-[(1R,2R,3S,5S,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrazine-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 3-azanyl-6-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1S,3R)-5-oxidanyl-2-adamantyl]pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3C2CC1CC3CC(O)(C1)C2)c6nc(c5cc(c4cn(nc4)C)ccc5)cnc6N |
| InChI | InChI | 1.03 | InChI=1S/C25H28N6O2/c1-31-13-19(11-28-31)15-3-2-4-16(7-15)20-12-27-23(26)22(29-20)24(32)30-21-17-5-14-6-18(21)10-25(33,8-14)9-17/h2-4,7,11-14,17-18,21,33H,5-6,8-10H2,1H3,(H2,26,27)(H,30,32)/t14-,17-,18+,21+,25- |
| InChIKey | InChI | 1.03 | KADWYJUBGMHRCN-QWOVOEGBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1cc(cn1)c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5 |
| SMILES | CACTVS | 3.370 | Cn1cc(cn1)c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[CH]5CC6C[CH]4CC(O)(C6)C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4C5CC6CC4CC(C6)(C5)O)N |
