69518888 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 8 8 8 8 8 7 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 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 26 26 27 27 28 29 30 30 31 32 32 33 34 34 37 38 38 38 39 39 40 40 40 41 41 41 19 23 36 38 33 40 39 41 12 13 16 14 15 17 25 29 58 29 37 31 37 35 14 42 43 15 44 45 46 47 48 49 18 50 51 19 20 21 22 24 23 52 26 53 27 54 25 25 55 28 56 28 57 35 30 31 32 34 33 59 36 36 60 61 39 62 63 64 65 66 67 68 69 70 71 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 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 60 61 62 63 64 65 66 67 68 69 70 71 10.6764 7.1894 3.732 3.732 2.866 12.3736 10.6532 7.2125 8.1301 7.2241 13.176 12.3852 11.5019 11.525 10.6417 13.2338 9.7931 13.2222 9.8046 8.9213 12.3505 14.0824 8.0611 8.9444 8.0727 12.3389 14.0709 13.1991 7.2241 6.3301 6.3301 5.4641 4.5981 5.4641 13.1876 4.5981 8.1301 3.732 2.866 3.732 2 12.9945 12.604 11.0979 11.8949 11.929 11.132 10.0324 10.4229 13.8431 13.4526 8.9142 11.8172 14.6229 8.9516 11.7984 14.6042 6.672 5.4641 5.4641 8.6659 4.3426 3.9441 2.2554 2.654 3.112 3.732 4.352 2.31 1.4631 1.69 1.2274 -0.7324 4.3021 2.3021 6.8021 -1.7924 -0.7725 1.2675 2.7812 4.3367 -7.3021 -0.7925 -2.2824 -0.2825 -1.7724 -2.3024 -0.2625 -3.3023 0.7375 -0.7524 -3.7923 -3.8123 -0.2424 1.2474 0.7575 -4.7922 -4.8122 -5.3022 2.2674 2.8021 3.8021 2.3021 2.8021 4.3021 -6.3021 3.8021 3.8229 5.3021 5.8021 1.3021 7.3021 -0.9072 -0.2124 -2.7527 -2.7619 0.1878 0.197 -1.6577 -2.3525 -2.4171 -1.7223 -1.3724 -3.4761 -3.5085 1.8674 -5.096 -5.1284 0.9637 1.6821 4.9221 4.1349 5.1944 5.8847 5.9097 5.2194 1.3021 0.6821 1.3021 7.839 7.6121 6.7651 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 18 18 21 22 26 27 29 30 30 31 32 33 34 29 37 31 37 21 22 26 27 28 28 30 31 32 34 33 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000000000000003C7881020000000000B1F400001E00100000000C0CE19E0637F6F7C81400B807A6736400A288293122A009D820BEECD88DEEA2C4F9FB963C2AEEC01BCAE9EFB0D0130E6040010200024000C080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxo-cyclohexa-1,4-dien-1-yl]piperazin-1-yl]methyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)-4-quinazolinyl]amino]-3,6-dioxo-1-cyclohexa-1,4-dienyl]-1-piperazinyl]methyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]piperazin-1-yl]methyl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]piperazin-1-yl]methyl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]piperazin-1-yl]methyl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[3,6-diketo-4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-1,4-dien-1-yl]piperazino]methyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H30N6O5/c1-39-11-12-41-29-15-23-22(13-28(29)40-2)30(33-19-32-23)34-24-14-27(38)25(16-26(24)37)36-9-7-35(8-10-36)18-21-5-3-20(17-31)4-6-21/h3-6,13-16,19H,7-12,18H2,1-2H3,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FVBAZENVXPWPKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.22776808 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H30N6O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=O)C(=CC3=O)N4CCN(CC4)CC5=CC=C(C=C5)C#N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=O)C(=CC3=O)N4CCN(CC4)CC5=CC=C(C=C5)C#N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.22776808 41 0 0 0 0 0 0 0 1 -1