56460684 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 17 9 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 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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 18 19 20 20 22 22 23 23 24 24 25 25 26 28 29 29 29 30 30 30 18 19 26 29 27 30 10 11 14 12 13 15 15 17 15 21 21 46 47 12 31 32 13 33 34 35 36 37 38 16 39 40 18 19 20 22 24 25 21 23 26 41 27 42 28 43 28 44 27 45 48 49 50 51 52 53 1 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 2 1 2 2 1 1 2 1 1 1 1 1 1 2 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 12.4602 10.7282 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 8.9962 9.8622 8.1301 8.9962 10.7282 7.2641 11.5942 5.532 12.4602 11.5942 5.532 6.3981 4.6381 4.6381 13.3263 12.4602 3.732 3.732 13.3263 2.8718 2 9.3947 8.5976 10.0742 10.4728 7.9181 7.5195 8.5976 9.3947 11.1267 10.3297 4.6453 4.6453 13.8632 12.4602 13.8632 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 2.905 -0.095 0.4292 -1.6192 1.405 0.405 0.405 -1.095 -2.595 1.905 0.405 1.405 -0.095 1.905 -0.095 1.405 -0.095 1.905 0.405 -1.095 -1.595 0.4397 -1.6297 1.405 -0.095 -0.0742 -1.1158 0.405 1.4291 -1.1225 2.38 2.38 -0.1776 0.5127 1.9876 1.2973 -0.5699 -0.5699 2.38 2.38 1.0596 -2.2496 1.715 -0.715 0.095 -2.905 -2.905 1.4268 2.0491 1.4315 -0.5844 -0.8146 -1.6606 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 16 17 17 18 19 20 20 22 23 24 25 26 15 17 15 21 18 19 20 22 24 25 21 23 26 27 28 28 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 556 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000C0EC19E2E33F6F7481400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102000340004080020400068000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(2-chloro-6-fluoro-benzyl)piperazino]-6,7-dimethoxy-quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H23ClFN5O2/c1-29-18-10-13-17(11-19(18)30-2)25-21(26-20(13)24)28-8-6-27(7-9-28)12-14-15(22)4-3-5-16(14)23/h3-5,10-11H,6-9,12H2,1-2H3,(H2,24,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GIFSFXOHOYGCCY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.1524308 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H23ClFN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.1524308 30 0 0 0 0 0 0 0 1 -1