A1ASX
Summary
| Name: | 4-({4-[(3S)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol |
| Formula: | C20 H23 N5 O |
| Formal charge: | 0 |
| Formula weight: | 349.43 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({4-[(3S)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol |
| OpenEye OEToolkits | 2.0.7 | 4-[[4-[(3~{S})-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl]amino]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1ccc(cc1)Nc1nc(c2ccccc2n1)N1CCCNC(C)C1 |
| InChI | InChI | 1.06 | InChI=1S/C20H23N5O/c1-14-13-25(12-4-11-21-14)19-17-5-2-3-6-18(17)23-20(24-19)22-15-7-9-16(26)10-8-15/h2-3,5-10,14,21,26H,4,11-13H2,1H3,(H,22,23,24)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | MZXNOYZAEVMSBY-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4ccccc24 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4ccccc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN(CCCN1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CCCN1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O |
