KJV
Summary
| Name: | 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide |
| Formula: | C32 H33 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 535.636 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide |
| OpenEye OEToolkits | 1.7.6 | 4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCCN(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H33N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-9,11-16,19,21,26,38H,10,17-18,20H2,1-2H3,(H,35,39)(H,33,34,36)/t26-/m1/s1 |
| InChIKey | InChI | 1.03 | KPTUKIAZZFDEOC-AREMUKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5 |
| SMILES | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5 |
