70235648 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 8 7 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 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 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 25 25 26 26 27 19 10 18 22 9 21 33 11 19 35 13 22 24 27 24 44 45 9 12 15 28 29 14 16 12 17 30 14 19 31 20 32 23 34 20 36 23 37 38 24 25 39 40 26 41 27 42 43 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 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 6.3301 8.9282 2.866 5.4641 7.1962 3.732 4.5981 3.732 3.732 8.9282 4.5981 4.5981 7.1962 8.0622 2.866 9.8744 3.732 9.8744 6.3301 2.866 2.866 8.0622 10.458 3.732 2 2 2.866 4.3426 3.9441 5.135 8.0622 2.3291 2.3291 10.067 5.4641 3.732 10.067 2.3291 8.0622 11.078 1.4631 1.4631 2.866 5.135 4.5981 -1 -3.5 1 -2.5 -3.5 3.5 2 -0.5 0.5 -2.5 -2 -1 -2.5 -2 -1 -2.1953 -2.5 -3.8047 -2 -2 2 -4 -3 2.5 2.5 3.5 4 0.3923 1.0826 -0.69 -1.38 -0.69 0.69 -1.606 -3.12 -3.12 -4.394 -2.31 -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 5 5 6 6 8 8 10 10 11 11 13 15 16 17 18 21 21 25 26 10 18 22 13 22 24 27 12 15 14 16 12 17 14 20 23 20 23 24 25 26 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 503 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C588000000000005801FC00001E00100000000C08C19E043DF0B7CC1800A803377774008280293712A009D8A1B874D88868F2C0DDF1942508689402C8C9A71C88008E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[(2-amino-3-pyridyl)amino]methyl]phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-3-pyrrolo[1,2-c]pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[[(2-aminopyridin-3-yl)amino]methyl]phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[(2-aminopyridin-3-yl)amino]methyl]phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[(2-azanylpyridin-3-yl)amino]methyl]phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[(2-amino-3-pyridyl)amino]methyl]phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N6O/c21-19-17(7-2-8-22-19)23-12-14-4-1-5-15(10-14)25-20(27)18-11-16-6-3-9-26(16)13-24-18/h1-11,13,23H,12H2,(H2,21,22)(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDFPQEIDDIBEMT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.15420922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)NC(=O)C2=CC3=CC=CN3C=N2)CNC4=C(N=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)NC(=O)C2=CC3=CC=CN3C=N2)CNC4=C(N=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.15420922 27 0 0 0 0 0 0 0 1 -1