9B1
Summary
| Name: | 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one |
| Formula: | C29 H29 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 527.637 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one |
| OpenEye OEToolkits | 2.0.6 | 10-[2-(hydroxymethyl)-3-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6)-dien-9-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12c(CC(C1)(C)C)sc3c2CCN(C3=O)c4cccc(c4CO)C5=CN(C(C(=C5)Nc6ccncn6)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32) |
| InChIKey | InChI | 1.03 | QAESSIFTPVEYRY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C(C=C(Nc2ccncn2)C1=O)c3cccc(N4CCc5c6CC(C)(C)Cc6sc5C4=O)c3CO |
| SMILES | CACTVS | 3.385 | CN1C=C(C=C(Nc2ccncn2)C1=O)c3cccc(N4CCc5c6CC(C)(C)Cc6sc5C4=O)c3CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(Cc2c3c(sc2C1)C(=O)N(CC3)c4cccc(c4CO)C5=CN(C(=O)C(=C5)Nc6ccncn6)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(Cc2c3c(sc2C1)C(=O)N(CC3)c4cccc(c4CO)C5=CN(C(=O)C(=C5)Nc6ccncn6)C)C |
