UMN
Summary
| Name: | 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide |
| Formula: | C29 H30 Cl N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 548.033 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H30ClN5O4/c30-24-14-31-28(32-21-8-11-39-12-9-21)33-26(24)19-5-6-20-15-35(27(38)22(20)13-19)16-25(37)34-29(17-36)10-7-18-3-1-2-4-23(18)29/h1-6,13-14,21,36H,7-12,15-17H2,(H,34,37)(H,31,32,33)/t29-/m1/s1 |
| InChIKey | InChI | 1.03 | ANSUETKROJEMSJ-GDLZYMKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl |
| SMILES | CACTVS | 3.385 | OC[C]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC[C@]2(CO)NC(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCC2(CO)NC(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl |
