YT2
Summary
| Name: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol |
| Formula: | C28 H32 N8 O |
| Formal charge: | 0 |
| Formula weight: | 496.607 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol |
| OpenEye OEToolkits | 2.0.7 | (1~{S})-1-[6-[(1~{S})-1-azanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,4-dihydro-2~{H}-1,5-naphthyridin-1-yl)-1~{H}-pyrazolo[3,4-b]pyrazin-5-yl]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C(C)O)N1CCCc2ncccc21 |
| InChI | InChI | 1.06 | InChI=1S/C28H32N8O/c1-17(37)22-26(35-14-10-28(11-15-35)16-18-6-2-3-7-19(18)24(28)29)32-25-23(31-22)27(34-33-25)36-13-5-8-20-21(36)9-4-12-30-20/h2-4,6-7,9,12,17,24,37H,5,8,10-11,13-16,29H2,1H3,(H,32,33,34)/t17-,24+/m0/s1 |
| InChIKey | InChI | 1.06 | JSFQOTHYMBHCNB-BXKMTCNYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[C@H]6N |
| SMILES | CACTVS | 3.385 | C[CH](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[CH]6N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7ccccc7[C@H]6N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7ccccc7C6N)O |
