71571536 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 71 72 73 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 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 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 20 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 38 39 39 39 40 13 15 17 65 29 11 12 42 12 30 15 30 21 29 56 24 38 39 10 13 14 12 15 16 17 41 18 19 22 25 26 43 44 31 32 21 45 23 24 46 47 27 28 48 29 49 50 51 52 33 53 34 54 28 55 57 58 35 59 36 60 37 61 37 62 40 63 40 64 66 67 68 69 70 71 72 73 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 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 4 16 17 41 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 71 72 73 6.9473 2.5369 9.1684 5.135 4.269 5.135 9.5256 12.4146 6.9473 6.001 4.269 5.135 7.5309 7.2579 6.001 4.269 3.403 8.5309 8.2364 11.1254 8.5471 6.5901 10.8148 12.1039 5.135 3.403 7.8792 6.9007 9.8363 4.269 9.0309 9.0309 5.135 3.403 10.0309 10.0309 4.269 13.3931 11.7467 10.5309 4.8059 5.672 3.0044 3.8015 8.6505 11.1049 10.5116 5.9834 10.8353 11.4286 12.1245 12.7177 5.672 2.866 8.0718 9.9397 6.4867 3.732 8.7209 8.7209 5.672 2.866 10.3409 10.3409 2 4.269 13.521 13.9998 13.2652 12.2082 11.3327 11.2853 11.1509 -3.868 -0.5633 1.7498 -1.0633 -2.5633 -4.0633 0.055 3.319 -2.2585 -2.5633 -0.5633 -2.0633 -3.0633 -1.308 -3.5633 0.4367 -1.0633 -3.0633 -1.1018 2.1622 -0.1513 -0.5637 1.2117 2.3684 0.9367 0.9367 0.593 0.3868 1.0055 -3.5633 -2.1972 -3.9293 1.9367 1.9367 -2.1972 -3.9293 2.4367 3.5252 4.0633 -3.0633 -0.2533 -0.7533 -1.5382 -1.5382 -1.5632 2.7819 2.2496 -0.6916 0.592 1.1243 1.7488 2.2811 0.6267 0.6267 1.1824 -0.4065 0.8483 -3.8733 -1.6603 -4.4662 2.2467 2.2467 -1.6603 -4.4662 -0.8733 3.0567 2.9185 3.653 4.1318 4.4773 4.5247 3.6492 -3.0633 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 21 22 25 26 27 31 32 33 34 35 36 13 15 12 30 15 30 10 13 12 15 4 19 22 25 26 31 32 21 27 28 33 34 28 35 36 37 37 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 772 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0000000000000000000000000000001200000003C60C100000000005801FC00001E00100800000C2CE19A0637F4D7C81640A802A77374008288293D22A009D8A12C6CD88E3E3AC4FDDB8E7DA8EED71BD8E9E7BCD9F39E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenyl-5-furo[2,3-d]pyrimidinyl]phenyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-<I>N</I>-[3-[4-[[(1<I>S</I>)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H33N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-9,11-16,19,21,26,38H,10,17-18,20H2,1-2H3,(H,35,39)(H,33,34,36)/t26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KPTUKIAZZFDEOC-AREMUKBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.25833993 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H33N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCCC(=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)CCCC(=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 2021.05.07 535.25833993 40 1 1 0 0 0 0 0 1 -1