56974859 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 7 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 23 2 6 25 9 14 14 15 9 23 22 23 7 8 24 10 12 11 13 15 16 26 17 27 18 28 19 29 30 22 20 31 21 32 20 33 21 34 35 36 37 38 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 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 4.9889 4.6783 4.6783 2.866 2 5.9674 6.2781 6.6353 3.732 7.2566 6.3246 5.6103 7.6138 5.2619 3.732 7.5673 6.9925 5.9209 8.2816 6.8994 7.971 2.866 2 5.7748 4.5749 7.6707 5.718 5.0036 7.8064 5.8819 8.1739 6.7998 5.5069 8.8883 7.092 8.385 2.866 1.4631 -0.1513 -1.1018 -2.7112 -0.9065 -2.4065 0.055 1.0055 -0.6893 -1.4065 1.2117 -1.6399 1.7498 -0.4831 -1.9065 -2.4065 2.1622 -2.3842 2.7003 -1.2274 2.9065 -2.178 -2.9065 -1.4065 -0.5344 0.3102 0.7502 -1.7677 1.6219 0.1062 -1.9065 2.2901 -2.9735 3.1618 -1.0996 3.4958 -2.6394 -3.5265 -1.0965 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 7 7 8 8 9 10 11 12 13 15 16 17 18 19 9 14 14 15 9 23 22 23 10 12 11 13 15 16 17 18 19 22 20 21 20 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B80000000000000000000000000000001600000003C608000000000005801FC00001C00180000000C28C11F043DF0BE6A1000A0033667640092842D3112A01DF8A03874988868A2C0D9519424086888024888271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzhydrylpurin-9-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(diphenylmethyl)-9-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzhydrylpurin-9-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzhydrylpurin-9-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(diphenylmethyl)purin-9-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzhydryl(purin-9-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15N5/c1-3-7-14(8-4-1)17(15-9-5-2-6-10-15)22-23-13-21-16-11-19-12-20-18(16)23/h1-13,17,22H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POAXSKXFMYLMQF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.13274550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C2=CC=CC=C2)NN3C=NC4=CN=CN=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C2=CC=CC=C2)NN3C=NC4=CN=CN=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.13274550 23 0 0 0 0 0 0 0 1 -1