I73
Summary
| Name: | (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol |
| Formula: | C22 H30 N6 O |
| Formal charge: | 0 |
| Formula weight: | 394.513 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4S)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol |
| OpenEye OEToolkits | 1.9.2 | (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NCC4CCNCC4O |
| InChI | InChI | 1.03 | InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | YCVGLKWJKIKVBI-PKOBYXMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]4CCNC[C@H]4O)nc12 |
| SMILES | CACTVS | 3.385 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[CH]4CCNC[CH]4O)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC[C@@H]4CCNC[C@H]4O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NCC4CCNCC4O |
