70508867 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 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 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 27 27 28 29 30 30 31 31 32 34 34 34 35 35 35 15 32 34 33 35 15 17 18 19 20 23 23 27 23 28 28 61 62 11 12 15 36 11 13 16 37 38 39 14 40 41 14 42 43 44 45 21 22 19 46 47 20 48 49 50 51 52 53 24 54 25 55 26 56 26 57 58 29 30 29 31 32 59 33 60 33 63 64 65 66 67 68 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 9 11 15 12 36 2 1 10 11 16 13 37 2 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 10.7282 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 11.5942 12.4602 11.5942 12.4602 13.3263 13.3263 10.7282 12.4602 8.9962 9.8622 8.1301 8.9962 13.3263 11.5942 7.2641 13.3263 11.5942 12.4602 5.532 6.3981 5.532 4.6381 4.6381 3.732 3.732 2.8718 2 11.5942 11.9233 10.9836 11.3822 12.8588 12.0617 13.5383 13.9369 13.9369 13.5383 9.3947 8.5976 10.0742 10.4728 7.9181 7.5195 8.5976 9.3947 13.8632 11.0573 13.8632 11.0573 12.4602 4.6453 4.6453 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 3 0.5242 -1.5241 1.5 0.5 0.5 -1 -2.5 1.5 -0 0.5 2 0.5 1.5 2 -1 2 0.5 1.5 0 -1.5 -1.5 0 -2.5 -2.5 -3 -0 -1.5 -1 0.5347 -1.5347 0.0208 -1.0208 1.5241 -1.0275 2.12 -0.31 0.6077 -0.0826 2.475 2.475 -0.0826 0.6077 1.3923 2.0826 2.475 2.475 -0.0826 0.6077 2.0826 1.3923 -0.4749 -0.4749 -1.19 -1.19 -2.81 -2.81 -3.62 1.1546 -2.1546 -2.81 -2.81 1.5218 2.1441 1.5265 -0.4894 -0.7196 -1.5656 8 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 10 16 16 21 22 24 25 27 27 28 29 30 31 32 23 27 23 28 15 16 21 22 24 25 26 26 29 30 29 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 696 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000D0CC19E0633F6F7481400A803277274008288292122A00998213EEC988D6EB2C4F9DB94342A6EC61BCAE827B8D8D38EA0400102000240004080060400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(1S,3S)-3-phenylcyclohexyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(1S,3S)-3-phenylcyclohexyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1<I>S</I>,3<I>S</I>)-3-phenylcyclohexyl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1S,3S)-3-phenylcyclohexyl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-[(1S,3S)-3-phenylcyclohexyl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-[(1S,3S)-3-phenylcyclohexyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33N5O3/c1-34-23-16-21-22(17-24(23)35-2)29-27(30-25(21)28)32-13-11-31(12-14-32)26(33)20-10-6-9-19(15-20)18-7-4-3-5-8-18/h3-5,7-8,16-17,19-20H,6,9-15H2,1-2H3,(H2,28,29,30)/t19-,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PYVPPDSVPJSEKM-PMACEKPBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.25833993 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCC(C4)C5=CC=CC=C5)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)[C@H]4CCC[C@@H](C4)C5=CC=CC=C5)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.25833993 35 2 2 0 0 0 0 0 1 -1