68781830 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 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 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 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 20 20 22 22 23 24 25 25 26 26 27 27 27 28 29 30 30 30 31 31 31 28 19 27 21 30 12 13 14 9 16 43 16 22 16 23 23 49 50 10 11 32 12 33 34 13 35 36 37 38 39 40 15 41 42 17 18 19 44 20 45 21 21 46 24 25 24 26 28 47 29 48 31 51 52 29 53 54 55 56 57 58 59 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 2 1 1 2 1 1 1 2 1 2 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 2 12.4583 14.1904 9.8602 7.2622 5.5301 6.3961 5.5301 8.1282 8.9942 8.1282 9.8602 8.9942 10.7263 11.5923 6.3961 11.5923 12.4583 12.4583 13.3244 13.3244 4.6641 5.5301 4.6641 3.7702 3.7702 13.3244 2.8641 2.8641 15.0564 13.3244 8.1282 9.3928 8.5957 7.5176 7.9162 10.4708 10.0723 8.5957 9.3928 10.3278 11.1248 7.2622 11.0554 12.4583 13.8613 3.7773 3.7773 6.0671 4.9932 13.5364 13.9349 2.3284 14.7464 15.5933 15.3664 13.9444 13.3244 12.7044 0.4292 1.405 0.405 -1.095 0.405 0.405 -1.095 -2.595 -0.095 0.405 -1.095 -0.095 -1.595 -1.595 -1.095 -0.095 -0.095 -1.595 0.405 -1.095 -0.095 -0.095 -1.595 -1.095 0.4397 -1.6297 1.905 -0.0742 -1.1158 -0.095 2.905 0.525 0.8799 0.8799 -0.9873 -1.6776 -0.2027 0.4876 -2.07 -2.07 -2.07 -2.07 1.025 0.215 -2.215 -1.405 1.0596 -2.2496 -2.905 -2.905 1.3224 2.0127 -1.4279 -0.6319 -0.405 0.4419 2.905 3.525 2.905 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 20 22 22 23 24 25 26 28 16 22 16 23 17 18 19 20 21 21 24 25 24 26 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 550 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C2EE19E2633F6F7C81400A003266264008288292127A00998A03EEE988D2EA2C5FBDB863C2AECD013CAE827B0D0120E24000100020240004800020004048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloro-N2-[1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-piperidyl]quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloro-N2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-piperidinyl]quinazoline-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloro-2-<I>N</I>-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloro-2-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-chloranyl-N2-[1-[(3-ethoxy-4-methoxy-phenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-amino-7-chloro-quinazolin-2-yl)-[1-(3-ethoxy-4-methoxy-benzyl)-4-piperidyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H28ClN5O2/c1-3-31-21-12-15(4-7-20(21)30-2)14-29-10-8-17(9-11-29)26-23-27-19-13-16(24)5-6-18(19)22(25)28-23/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H3,25,26,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JYOULWJCBDUZAA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.1931528 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H28ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=C(C=CC(=C4)Cl)C(=N3)N)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=C(C=CC(=C4)Cl)C(=N3)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 2021.05.07 441.1931528 31 0 0 0 0 0 0 0 1 -1