69287017 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 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 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 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 30 31 31 32 32 33 34 34 34 20 24 29 34 9 10 16 14 15 19 17 18 21 19 30 23 30 35 11 36 37 12 38 39 13 40 41 13 42 43 44 45 17 46 47 18 48 49 20 50 51 52 53 54 55 22 56 57 26 27 23 25 28 28 29 29 58 31 59 32 60 61 62 33 63 33 64 35 65 66 67 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 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 3.732 3.732 2.866 7.2125 7.1894 8.1301 7.2241 7.1316 3.732 2 3.732 2 2.866 6.3408 8.0727 2.866 6.3292 8.0611 7.2241 3.732 7.1778 6.3301 6.3301 4.5981 5.4641 6.3061 8.038 5.4641 4.5981 8.1301 6.2945 8.0264 7.1547 2.866 7.1431 3.9441 4.3426 1.3894 1.788 4.3426 3.9441 1.788 1.3894 3.2646 2.4675 6.1355 5.729 8.682 8.2915 2.2554 2.654 5.7199 6.1104 8.2664 8.6729 4.3426 3.9441 5.4641 5.7728 8.5785 5.4641 8.6659 5.754 8.5598 3.176 2.3291 2.556 2.7671 0.7671 5.2671 -0.2675 -2.2674 1.2462 2.8017 -7.2671 5.7671 5.7671 6.7671 6.7671 7.2671 -0.7575 -0.7775 4.2671 -1.7574 -1.7774 0.7324 3.7671 -3.2673 1.2671 2.2671 2.2671 0.7671 -3.7573 -3.7773 2.7671 1.2671 2.2879 -4.7572 -4.7772 -5.2672 1.2671 -6.2671 5.1844 5.8747 5.8747 5.1844 6.6594 7.3497 7.3497 6.6594 7.742 7.742 -0.1725 -0.8581 -0.8922 -0.1974 4.3747 3.6844 -1.6427 -2.3375 -2.3625 -1.6768 3.6594 4.3497 0.1471 -3.4411 -3.4735 3.3871 2.6 -5.061 -5.0934 1.804 1.5771 0.7301 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 19 21 21 22 22 23 24 24 25 26 27 31 32 19 30 23 30 22 26 27 23 25 28 28 29 29 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 693 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C78B1020000000000B1F400001E00000000000C0CE19E0637F6F7081400B00726636400A288293122A009D8203EEC988FEEA2C4F9DB973C2AEEC01BDAE82FB0D0130E28400102000240005080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[6-methoxy-7-[2-(1-piperidyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[6-methoxy-7-[2-(1-piperidinyl)ethoxy]-4-quinazolinyl]-1-piperazinyl]benzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzenecarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[6-methoxy-7-(2-piperidinoethoxy)quinazolin-4-yl]piperazino]benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H32N6O2/c1-34-25-17-23-24(18-26(25)35-16-15-31-9-3-2-4-10-31)29-20-30-27(23)33-13-11-32(12-14-33)22-7-5-21(19-28)6-8-22/h5-8,17-18,20H,2-4,9-16H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BLLRQZNCSBQKAL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.25867428 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H32N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5CCCCC5 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.25867428 35 0 0 0 0 0 0 0 1 -1