56554211 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 17 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 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 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 22 22 23 23 25 25 26 26 27 29 29 29 30 30 30 24 27 29 28 30 12 13 14 9 16 42 16 19 16 21 21 49 50 10 11 31 12 32 33 13 34 35 36 37 38 39 15 40 41 17 18 22 43 23 44 20 25 21 26 24 45 24 46 27 47 28 48 28 51 52 53 54 55 56 1 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 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 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 15.0583 2.868 2.868 10.7282 8.1301 6.3981 7.2641 6.3981 8.9962 9.8622 8.9962 10.7282 9.8622 11.5942 12.4602 7.2641 12.4602 13.3263 5.532 5.532 6.3981 13.3263 14.1923 14.1923 4.6381 4.6381 3.732 3.732 2.8718 2 8.4592 10.2607 9.4636 8.3856 8.7841 11.3388 10.9403 9.4636 10.2607 11.1957 11.9928 8.1301 11.9233 13.3263 13.3263 14.7292 4.6453 4.6453 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 1.1429 1.1671 -0.8812 -0.3571 1.1429 1.1429 -0.3571 -1.8571 0.6429 1.1429 -0.3571 0.6429 -0.8571 -0.8571 -0.3571 0.6429 0.6429 -0.8571 0.6429 -0.3571 -0.8571 1.1429 -0.3571 0.6429 1.1776 -0.8917 0.6637 -0.3779 2.1671 -0.3846 0.3329 1.6179 1.6179 -0.2494 -0.9397 0.5353 1.2255 -1.332 -1.332 -1.332 -1.332 1.7629 0.9529 -1.4771 1.7629 -0.6671 1.7976 -1.5117 -2.1671 -2.1671 2.1647 2.7871 2.1695 0.1536 -0.0766 -0.9227 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 15 15 17 18 19 19 20 20 22 23 25 26 27 16 19 16 21 17 18 22 23 20 25 21 26 24 24 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C2EC19E2633F6F7C81400A003266264008288292127A00998A03EEE988D2EA2C5FBDB84342A6ED01BCAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-[1-[(4-chlorophenyl)methyl]-4-piperidyl]-6,7-dimethoxy-quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-6,7-dimethoxyquinazoline-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-<I>N</I>-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-amino-6,7-dimethoxy-quinazolin-2-yl)-[1-(4-chlorobenzyl)-4-piperidyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H26ClN5O2/c1-29-19-11-17-18(12-20(19)30-2)26-22(27-21(17)24)25-16-7-9-28(10-8-16)13-14-3-5-15(23)6-4-14/h3-6,11-12,16H,7-10,13H2,1-2H3,(H3,24,25,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NXVAKIUGXJMEDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.1775028 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H26ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)NC3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)NC3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 85.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.1775028 30 0 0 0 0 0 0 0 1 -1