4VF
Summary
| Name: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one |
| Formula: | C24 H26 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 467.948 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one |
| OpenEye OEToolkits | 1.9.2 | 2-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c32n(CCN(C(CO)c1cc(ccc1)Cl)C2=O)cc(c3)c5nc(NC4CCOCC4)ncc5 |
| InChI | InChI | 1.03 | InChI=1S/C24H26ClN5O3/c25-18-3-1-2-16(12-18)22(15-31)30-9-8-29-14-17(13-21(29)23(30)32)20-4-7-26-24(28-20)27-19-5-10-33-11-6-19/h1-4,7,12-14,19,22,31H,5-6,8-11,15H2,(H,26,27,28)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | PJPXAFCTLKCTJP-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](N1CCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5 |
| SMILES | CACTVS | 3.385 | OC[CH](N1CCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)Cl)[C@@H](CO)N2CCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)Cl)C(CO)N2CCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5 |
