JEA
Summary
| Name: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| Formula: | C23 H29 Cl N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 484.982 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| OpenEye OEToolkits | 2.0.6 | 6-[(3~{S},4~{S})-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloranyl-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2~{H}-pyrazolo[3,4-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12nnc(c1C(=O)N(C)C(=N2)N4CCC3(C(C(OC3)C)N)CC4)c5ccnc(c5Cl)NC6CC6 |
| InChI | InChI | 1.03 | InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | URUPFUYPXLMTMT-KPZWWZAWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1OCC2(CCN(CC2)C3=Nc4n[nH]c(c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[C@@H]1N |
| SMILES | CACTVS | 3.385 | C[CH]1OCC2(CCN(CC2)C3=Nc4n[nH]c(c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[CH]1N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@H](C2(CCN(CC2)C3=Nc4c(c([nH]n4)c5ccnc(c5Cl)NC6CC6)C(=O)N3C)CO1)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(C2(CCN(CC2)C3=Nc4c(c([nH]n4)c5ccnc(c5Cl)NC6CC6)C(=O)N3C)CO1)N |
