5311055 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 47 48 49 50 51 52 53 54 55 56 57 58 59 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 5 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 10 11 7 9 13 6 18 7 18 6 7 8 11 17 12 28 29 14 15 30 16 31 32 21 33 34 19 23 20 24 25 35 36 37 38 39 26 22 40 22 41 42 43 44 27 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 5.5443 3.732 3.732 2.866 4.5981 4.5981 3.732 5.5443 2.866 5.855 6.1279 2.866 4.5981 6.8335 5.1871 2 5.855 2.866 7.1441 5.4978 4.5981 6.4763 7.5013 4.2086 2 2 6.787 2.2554 2.654 6.7479 3.4766 3.0781 4.8101 5.2087 1.3894 1.788 6.4443 6.0476 5.2656 7.7508 5.0837 5.2181 4.5981 3.9781 7.9628 7.9154 7.0398 4.3365 3.6019 4.0808 2.62 2 1.38 1.69 1.4631 2.31 6.1976 6.9796 7.3763 -1.0013 1.8034 -1.1966 0.3034 0.3034 -0.6966 0.8034 0.6081 2.3034 -1.9518 -0.1966 3.3034 2.3034 -2.1581 -2.6962 3.8034 1.5587 -0.6966 -3.1086 -3.6467 3.3034 -3.8529 -1.4138 -2.4899 4.8034 -1.1966 -4.8034 2.4111 1.7208 -0.1966 3.1957 3.886 1.7208 2.4111 3.9111 3.2208 1.366 2.148 1.7513 -3.2364 -4.1081 3.3034 3.9234 3.3034 -1.8278 -0.9523 -0.9997 -1.8833 -2.3621 -3.0966 4.8034 5.4234 4.8034 -0.6597 -1.5066 -1.7335 -4.996 -5.3927 -4.6108 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 5 5 8 10 10 14 15 19 20 6 11 6 18 7 18 6 7 8 11 14 15 19 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 457 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B80000000000000000000000000000001600000003C400000000000005801FC00001C00000000000C08C11B043FF0DF0C1000A002366764008280293100A001D820384498882862C0D9D1842408688002C8C8271080400E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)-4-pyrrolo[2,3-d]pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-butyl-<I>N</I>-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl-ethyl-(7-mesityl-2,5-dimethyl-pyrrolo[2,3-d]pyrimidin-4-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FHQYJZCJRZHINA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.26269704 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H32N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CC)C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CC)C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.26269704 27 0 0 0 0 0 0 0 1 1