68240906 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 13 13 14 14 15 16 16 16 17 18 19 19 19 20 20 20 21 8 9 11 8 12 10 11 12 19 20 12 15 21 34 35 10 13 14 15 22 17 23 18 24 25 17 18 21 26 27 28 29 30 31 32 33 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 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 6.9851 6.4103 4.5981 6.4103 2.866 3.732 8.6315 5.4641 6.721 5.4641 6.9939 3.732 6.0531 7.6995 4.5981 7.3423 6.3638 8.0102 2 2.866 7.653 7.6139 5.4465 8.1136 4.5981 5.9497 8.6168 1.69 1.4631 2.31 3.486 2.866 2.246 8.8241 9.0455 3.1499 -1.3964 -1.2012 -3.0059 -1.2012 -2.7012 2.6118 -1.7012 -0.4459 -2.7012 -2.2012 -1.7012 0.2984 -0.2397 -3.2012 1.4551 1.2489 0.7108 -1.7012 -0.2012 2.4056 -2.2012 0.1705 -0.7012 -3.8212 1.7104 0.8387 -1.1642 -2.0112 -2.2381 -0.2012 0.4188 -0.2012 3.2012 2.1504 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 6 8 9 9 10 13 14 16 16 8 11 8 12 10 11 12 15 10 13 14 15 17 18 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 382 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A0000000000000000000000000000001600000003C400000000000005801FC00001E00100000000C08C19F043FF0BF4C1000A8033777740082802D3512A009D8213874D88868F2C0DDD1942508688002C8C9A71889009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(dimethylamino)purin-9-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(dimethylamino)-9-purinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(dimethylamino)purin-9-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(dimethylamino)purin-9-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(dimethylamino)purin-9-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(dimethylamino)purin-9-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N6O/c1-19(2)14-16-7-11-13(18-14)20(8-17-11)10-5-3-9(4-6-10)12(15)21/h3-8H,1-2H3,(H2,15,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYGYMVUYJBXFLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.12290909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC=C2C(=N1)N(C=N2)C3=CC=C(C=C3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC=C2C(=N1)N(C=N2)C3=CC=C(C=C3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.12290909 21 0 0 0 0 0 0 0 1 -1