9Q9
Summary
| Name: | 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| Synonyms: | 1-cyclopentyl-6-(((R)-1-((S)-3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one |
| Formula: | C17 H23 F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 362.402 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| OpenEye OEToolkits | 2.0.6 | 1-cyclopentyl-6-[[(2~{R})-1-[(3~{S})-3-fluoranylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=1(NC(c3c(N=1)n(C2CCCC2)nc3)=O)NC(C(=O)N4CCC(F)C4)C |
| InChI | InChI | 1.03 | InChI=1S/C17H23FN6O2/c1-10(16(26)23-7-6-11(18)9-23)20-17-21-14-13(15(25)22-17)8-19-24(14)12-4-2-3-5-12/h8,10-12H,2-7,9H2,1H3,(H2,20,21,22,25)/t10-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | HOQGZKUBNCAZBE-MNOVXSKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[C@H](F)C4 |
| SMILES | CACTVS | 3.385 | C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[CH](F)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](C(=O)N1CC[C@@H](C1)F)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(=O)N1CCC(C1)F)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2 |
