1.0 2026-09-21 12:33:11 UTC 2026-09-21 12:33:11 UTC FDB116437 AEE-788 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine C27H32N6 440.5832 440.268845054 (1R)-N-(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-ylidene)-1-phenylethan-1-amine (1R)-N-(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-1H,7H-pyrrolo[2,3-d]pyrimidin-4-ylidene)-1-phenylethanamine [H][C@](C)(N=C1N=CNC2=C1C=C(N2)C1=CC=C(CN2CCN(CC)CC2)C=C1)C1=CC=CC=C1 InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 OONFNUWBHFSNBT-HXUWFJFHSA-N belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Phenylpyrroles Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Aromatic heteropolycyclic compounds Aminopyrimidines and derivatives Aralkylamines Azacyclic compounds Benzylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams N-alkylpiperazines Phenylmethylamines Pyrrolo[2,3-d]pyrimidines Trialkylamines 1,4-diazinane 2-phenylpyrrole Amine Aminopyrimidine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzylamine Heteroaromatic compound Hydrocarbon derivative Imidolactam Monocyclic benzene moiety N-alkylpiperazine Organic nitrogen compound Organonitrogen compound Phenylmethylamine Piperazine Pyrimidine Pyrrolo[2,3-d]pyrimidine Pyrrolopyrimidine Tertiary aliphatic amine Tertiary amine N-alkylpiperazine pyrrolopyrimidine logp 4.12 ALOGPS logs -4.77 ALOGPS solubility 7.49e-03 g/l ALOGPS logp 3.92 ChemAxon pka_strongest_acidic 10.79 ChemAxon pka_strongest_basic 8.69 ChemAxon iupac (1R)-N-(6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-ylidene)-1-phenylethan-1-amine ChemAxon average_mass 440.5832 ChemAxon mono_mass 440.268845054 ChemAxon smiles [H][C@](C)(N=C1N=CNC2=C1C=C(N2)C1=CC=C(CN2CCN(CC)CC2)C=C1)C1=CC=CC=C1 ChemAxon formula C27H32N6 ChemAxon inchi InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 ChemAxon inchikey OONFNUWBHFSNBT-HXUWFJFHSA-N ChemAxon polar_surface_area 59.02 ChemAxon refractivity 137.02 ChemAxon polarizability 51.97 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 245397 Specdb::MsMs 245398 Specdb::MsMs 245399 Specdb::MsMs 265344 Specdb::MsMs 265345 Specdb::MsMs 265346