71571535 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 60 61 62 63 64 65 66 67 68 69 70 8 8 8 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 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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 29 29 30 30 32 32 33 33 34 34 35 35 36 37 38 38 38 39 39 39 13 15 17 63 31 11 12 41 12 26 15 26 21 31 53 30 38 39 10 13 14 12 15 16 17 40 18 19 20 22 23 42 43 27 28 21 44 24 45 25 32 46 33 47 25 48 49 50 34 51 35 52 30 31 54 55 56 57 36 58 36 59 37 60 37 61 62 64 65 66 67 68 69 70 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 4 16 17 40 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 60 61 62 63 64 65 66 67 68 69 70 6.9473 2.5369 9.1684 5.135 4.269 5.135 9.5256 12.1039 6.9473 6.001 4.269 5.135 7.5309 7.2579 6.001 4.269 3.403 8.5309 8.2364 6.5901 8.5471 5.135 3.403 6.9007 7.8792 4.269 9.0309 9.0309 10.8148 11.1254 9.8363 5.135 3.403 10.0309 10.0309 4.269 10.5309 12.4146 12.7718 4.269 5.672 3.0044 3.8015 8.6505 5.9834 5.672 2.866 6.4867 8.0718 3.732 8.7209 8.7209 9.9397 10.8353 11.4286 11.1049 10.5116 5.672 2.866 10.3409 10.3409 4.269 2 11.1509 13.0039 12.6072 11.8253 12.3103 13.1858 13.2332 -3.4958 -0.1911 2.1219 -0.6911 -2.1911 -3.6911 0.4271 2.7406 -1.8864 -2.1911 -0.1911 -1.6911 -2.6911 -0.9359 -3.1911 0.8089 -0.6911 -2.6911 -0.7296 -0.1916 0.2209 1.3089 1.3089 0.759 0.9652 -3.1911 -1.8251 -3.5571 1.5838 2.5344 1.3776 2.3089 2.3089 -1.8251 -3.5571 2.8089 -2.6911 3.6911 1.9963 -0.8111 -0.3811 -1.166 -1.166 -1.1911 -0.3194 0.9989 0.9989 1.2204 1.5545 -3.5011 -1.2881 -4.0941 -0.0344 0.9642 1.4965 3.154 2.6217 2.6189 2.6189 -1.2881 -4.0941 3.4289 -0.5011 -2.6911 3.4985 4.2804 3.8837 1.5822 1.5348 2.4104 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 9 9 10 10 11 14 14 16 16 18 18 19 20 21 22 23 24 27 28 32 33 34 35 13 15 12 26 15 26 10 13 12 15 4 19 20 22 23 27 28 21 24 25 32 33 25 34 35 36 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 757 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001200000003C60C100000000005801FC00001E00100800000C2CE19A0637F4D7C81640A802A77374008288293D22A009D8A12C6CD88E3E3AC4FDDB8E7DA8EED71BD8E9E7BCD9F39E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenyl-5-furo[2,3-d]pyrimidinyl]phenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(dimethylamino)-<I>N</I>-[3-[4-[[(1<I>S</I>)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H31N5O3/c1-36(2)17-16-26(38)34-24-15-9-14-23(18-24)27-28-30(35-25(19-37)21-10-5-3-6-11-21)32-20-33-31(28)39-29(27)22-12-7-4-8-13-22/h3-15,18,20,25,37H,16-17,19H2,1-2H3,(H,34,38)(H,32,33,35)/t25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASCVQXWPIHGQIB-RUZDIDTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.24268987 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H31N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCC(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)NC(CO)C4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCC(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)N[C@H](CO)C4=CC=CC=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.24268987 39 1 1 0 0 0 0 0 1 -1