UXP
Summary
| Name: | [(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol |
| Formula: | C17 H22 N8 O |
| Formal charge: | 0 |
| Formula weight: | 354.41 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CC1c2cc(nn2)Nc4nc(nc3c4cnn3)N5C(CO)CCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C17H22N8O/c26-9-11-3-1-2-6-25(11)17-20-15(12-8-18-24-16(12)21-17)19-14-7-13(22-23-14)10-4-5-10/h7-8,10-11,26H,1-6,9H2,(H3,18,19,20,21,22,23,24)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | YKDFQYJWKSLGGG-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1CCCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5c[nH]nc5n2 |
| SMILES | CACTVS | 3.385 | OC[CH]1CCCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5c[nH]nc5n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c([nH]nc1Nc2c3c[nH]nc3nc(n2)N4CCCC[C@@H]4CO)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c([nH]nc1Nc2c3c[nH]nc3nc(n2)N4CCCCC4CO)C5CC5 |
