E6L
Summary
Name: | 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide |
Synonyms: | Avanafil |
Formula: | C23 H26 Cl N7 O3 |
Formal charge: | 0 |
Formula weight: | 483.951 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-~{N}-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | WEAJZXNPAWBCOA-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[C@H]4CO)cc1Cl |
SMILES | CACTVS | 3.385 | COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[CH]4CO)cc1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1Cl)CNc2c(cnc(n2)N3CCC[C@H]3CO)C(=O)NCc4ncccn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1Cl)CNc2c(cnc(n2)N3CCCC3CO)C(=O)NCc4ncccn4 |