LWH
Summary
| Name: | 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol |
| Formula: | C21 H20 N6 O |
| Formal charge: | 0 |
| Formula weight: | 372.423 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol |
| OpenEye OEToolkits | 1.6.1 | 4-(2H-pyrazol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n1c(nc3c(c1NC2CCNC2)cccc3)c5cc(c4ccnn4)ccc5O |
| SMILES_CANONICAL | CACTVS | 3.352 | Oc1ccc(cc1c2nc(N[C@H]3CCNC3)c4ccccc4n2)c5[nH]ncc5 |
| SMILES | CACTVS | 3.352 | Oc1ccc(cc1c2nc(N[CH]3CCNC3)c4ccccc4n2)c5[nH]ncc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)N[C@H]5CCNC5 |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)NC5CCNC5 |
| InChI | InChI | 1.03 | InChI=1S/C21H20N6O/c28-19-6-5-13(17-8-10-23-27-17)11-16(19)21-25-18-4-2-1-3-15(18)20(26-21)24-14-7-9-22-12-14/h1-6,8,10-11,14,22,28H,7,9,12H2,(H,23,27)(H,24,25,26)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | DZNFGQDAMCNMLC-AWEZNQCLSA-N |
