CQQ
Summary
Name: | 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide |
Formula: | C28 H29 N7 O2 |
Formal charge: | 0 |
Formula weight: | 495.576 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide |
OpenEye OEToolkits | 1.7.6 | 4-[4-(dimethylamino)butanoylamino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C(=O)Nc4cc(Nc2nc(ccn2)c3cccnc3)ccc4)CCCN(C)C |
InChI | InChI | 1.03 | InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-22-12-10-20(11-13-22)27(37)32-23-7-3-8-24(18-23)33-28-30-16-14-25(34-28)21-6-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34) |
InChIKey | InChI | 1.03 | UHHXMHJPSLUZFX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2 |
SMILES | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3nccc(n3)c4cccnc4 |
SMILES | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3nccc(n3)c4cccnc4 |