62137350 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 7 7 7 7 7 7 7 7 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 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 14 14 16 17 18 9 11 13 4 10 14 12 13 17 11 18 15 18 15 27 28 16 29 30 10 19 20 21 22 12 15 23 16 24 17 25 26 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.6783 6.2781 4.6783 7.2297 2.866 2 2.866 5.9735 4.9889 5.9674 3.732 3.732 5.2619 5.6917 2.866 6.2809 7.2314 2 4.3751 4.9684 6.5812 5.988 5.8819 5.0717 7.7336 1.4631 2.3291 3.403 6.3892 5.3673 1.0111 -1.0962 2.6206 -1.4035 0.8158 2.3158 3.8158 -3.6658 0.0606 -0.1456 1.3158 2.3158 1.8158 -1.9062 2.8158 -2.7142 -2.4035 1.3158 -0.0268 -0.5591 -0.0583 0.474 1.8158 -1.9073 -2.7671 1.0058 4.1258 4.1258 -4.1258 -3.7958 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 5 5 6 6 11 12 14 16 11 13 4 14 12 13 17 11 18 15 18 12 15 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 287 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073C000000000000000000000000000000162C000002C000000000000005801FE00001C00180000000808C117042DF0BF4C1000A2011667640090842D1192A0115020287410804880404940148408081802C000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-(4-amino-1-pyrazolyl)ethyl]-6-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-(4-azanylpyrazol-1-yl)ethyl]purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-(2-adenin-9-ylethyl)pyrazol-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H12N8/c11-7-3-16-18(4-7)2-1-17-6-15-8-9(12)13-5-14-10(8)17/h3-6H,1-2,11H2,(H2,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJGPCYYQNBATAD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.11849242 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H12N8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=NN1CCN2C=NC3=C(N=CN=C32)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=NN1CCN2C=NC3=C(N=CN=C32)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.11849242 18 0 0 0 0 0 0 0 1 -1