A1H48
Summary
| Name: | 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one |
| Formula: | C28 H28 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 508.574 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H28N8O2/c1-17(36-27-24(26(29)31-16-32-27)25(34-36)20-11-21(37)13-30-12-20)22-14-33-35(15-18-7-3-2-4-8-18)28(38)23(22)19-9-5-6-10-19/h2-4,7-8,11-14,16-17,19,37H,5-6,9-10,15H2,1H3,(H2,29,31,32)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | DRNLTPZVKYHLED-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(C5CCCC5)C(=O)N(Cc6ccccc6)N=C4 |
| SMILES | CACTVS | 3.385 | C[CH](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(C5CCCC5)C(=O)N(Cc6ccccc6)N=C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C1=C(C(=O)N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4)c6cc(cnc6)O)c(ncn5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1=C(C(=O)N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4)c6cc(cnc6)O)c(ncn5)N |
