LBD
Summary
| Name: | N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine |
| Formula: | C20 H27 N7 |
| Formal charge: | 0 |
| Formula weight: | 365.475 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)-2-[(2~{R})-2-methylpiperazin-1-yl]quinazolin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1CNCCN1c2nc(c3c(n2)cccc3)Nc4nnc(C(C)(C)C)c4 |
| InChI | InChI | 1.03 | InChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | NPABSCSMTWXIFP-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CNCCN1c2nc(Nc3[nH]nc(c3)C(C)(C)C)c4ccccc4n2 |
| SMILES | CACTVS | 3.385 | C[CH]1CNCCN1c2nc(Nc3[nH]nc(c3)C(C)(C)C)c4ccccc4n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CNCCN1c2nc3ccccc3c(n2)Nc4cc(n[nH]4)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CNCCN1c2nc3ccccc3c(n2)Nc4cc(n[nH]4)C(C)(C)C |
