R6P
Summary
| Name: | (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
| Formula: | C28 H32 N8 |
| Formal charge: | 0 |
| Formula weight: | 480.607 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-cyclopentyl-3-[4-[2-[(4-piperidin-4-ylphenyl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5c(c2c1c(ncc1)nc(n2)Nc4ccc(C3CCNCC3)cc4)cnn5C(CC#N)C6CCCC6 |
| InChI | InChI | 1.03 | InChI=1S/C28H32N8/c29-13-9-25(21-3-1-2-4-21)36-18-22(17-32-36)26-24-12-16-31-27(24)35-28(34-26)33-23-7-5-19(6-8-23)20-10-14-30-15-11-20/h5-8,12,16-18,20-21,25,30H,1-4,9-11,14-15H2,(H2,31,33,34,35)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | RGIJZWRVCBSGJV-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N#CC[C@@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36 |
| SMILES | CACTVS | 3.385 | N#CC[CH](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)[C@@H](CC#N)C6CCCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)C(CC#N)C6CCCC6 |
