YFI
Summary
| Name: | (2R)-6-chloro-2-{[6-(methanesulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile |
| Formula: | C17 H16 Cl N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 389.859 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-6-chloro-2-{[6-(methanesulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-6-chloranyl-2-[(6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]-2,3-dihydro-1~{H}-indene-4-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc2CC(Cc2c(C#N)c1)Nc1ncc2CN(Cc2n1)S(C)(=O)=O |
| InChI | InChI | 1.06 | InChI=1S/C17H16ClN5O2S/c1-26(24,25)23-8-12-7-20-17(22-16(12)9-23)21-14-4-10-2-13(18)3-11(6-19)15(10)5-14/h2-3,7,14H,4-5,8-9H2,1H3,(H,20,21,22)/t14-/m1/s1 |
| InChIKey | InChI | 1.06 | ODVKNZKFSLCKRF-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1Cc2cnc(N[C@H]3Cc4cc(Cl)cc(C#N)c4C3)nc2C1 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1Cc2cnc(N[CH]3Cc4cc(Cl)cc(C#N)c4C3)nc2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1Cc2cnc(nc2C1)N[C@H]3Cc4cc(cc(c4C3)C#N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1Cc2cnc(nc2C1)NC3Cc4cc(cc(c4C3)C#N)Cl |
