WAB
Summary
| Name: | (3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
| Formula: | C21 H24 Cl N7 O S |
| Formal charge: | 0 |
| Formula weight: | 457.98 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{S})-8-[6-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanylpyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC(C)C3N)c1Cl |
| InChI | InChI | 1.06 | InChI=1S/C21H24ClN7OS/c1-12-18(23)21(11-30-12)5-8-29(9-6-21)15-10-26-20-13(27-15)2-3-16(28-20)31-14-4-7-25-19(24)17(14)22/h2-4,7,10,12,18H,5-6,8-9,11,23H2,1H3,(H2,24,25)/t12-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | CNWPAKCFVFDYQN-KPZWWZAWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)[C@@H]1N |
| SMILES | CACTVS | 3.385 | C[CH]1OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)[CH]1N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H](C2(CCN(CC2)c3cnc4c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C2(CCN(CC2)c3cnc4c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N |
