58449031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 25 25 26 26 27 13 12 20 21 11 22 37 14 21 24 27 24 45 46 8 10 15 13 28 29 10 11 16 32 30 31 17 19 14 17 18 33 18 34 35 36 23 38 23 39 40 24 25 41 26 42 27 43 44 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 6.3301 8.9282 2.866 7.1962 3.732 4.5981 4.5981 5.4641 3.732 4.5981 3.732 8.9282 6.3301 7.1962 3.732 2.866 8.0622 2.866 9.8744 9.8744 8.0622 2.866 10.458 3.732 2 2 2.866 5.0656 5.8626 4.3426 3.9441 5.135 3.732 2.3291 8.0622 2.3291 2.3291 10.067 10.067 8.0622 11.078 1.4631 1.4631 2.866 5.135 4.5981 -1 -3.5 1 -3.5 3.5 2 -2 -2.5 -0.5 -1 0.5 -2.5 -2 -2.5 -2.5 -1 -2 -2 -2.1953 -3.8047 -4 2 -3 2.5 2.5 3.5 4 -2.975 -2.975 0.3923 1.0826 -0.69 -3.12 -0.69 -1.38 -2.31 0.69 -1.606 -4.394 -4.62 -3 2.19 3.81 4.62 2.31 1.38 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 4 4 5 5 7 7 9 9 12 12 14 15 16 19 20 22 22 25 26 12 20 21 14 21 24 27 10 15 10 16 17 19 17 18 18 23 23 24 25 26 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 501 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C588000000000005801FC00001E00100000000C0CC19E043DF0B7CC1800A803B67764008280293712A009D8A1B874D88868F2C0DDF1942508689002C8C9A71C88C08E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[(2-amino-3-pyridyl)amino]methyl]phenyl]-1-pyrrolo[1,2-c]pyrimidin-3-yl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(3-pyrrolo[1,2-c]pyrimidinyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[(2-aminopyridin-3-yl)amino]methyl]phenyl]-1-pyrrolo[1,2-c]pyrimidin-3-ylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[(2-aminopyridin-3-yl)amino]methyl]phenyl]-1-pyrrolo[1,2-c]pyrimidin-3-ylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[(2-azanylpyridin-3-yl)amino]methyl]phenyl]-1-pyrrolo[1,2-c]pyrimidin-3-yl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[(2-amino-3-pyridyl)amino]methyl]phenyl]-1-pyrrolo[1,2-c]pyrimidin-3-yl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N5O/c22-21-18(7-2-8-23-21)24-13-16-5-1-4-15(10-16)11-20(27)19-12-17-6-3-9-26(17)14-25-19/h1-10,12,14,24H,11,13H2,(H2,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FIQKCHVAJLTIFA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.15896025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)CNC2=C(N=CC=C2)N)CC(=O)C3=CC4=CC=CN4C=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)CNC2=C(N=CC=C2)N)CC(=O)C3=CC4=CC=CN4C=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.15896025 27 0 0 0 0 0 0 0 1 -1