55830574 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 9 9 9 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 19 19 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 29 29 11 12 15 13 14 17 16 18 42 17 22 17 21 18 24 20 24 13 30 31 14 32 33 34 35 36 37 16 38 39 40 41 19 20 23 26 25 43 25 44 27 45 29 46 28 47 28 48 49 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 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 5.8981 7.2641 6.8981 6.3981 8.1301 4.666 8.9962 9.8622 5.5321 4.666 6.3981 7.2641 7.2641 8.1301 5.5321 5.5321 8.9962 4.666 3.8 3.8 10.7282 9.8622 2.9061 5.5321 10.7282 2.9061 2 2 6.3981 5.7875 6.186 7.6626 6.8656 6.8656 7.6626 8.7407 8.3422 4.9215 5.32 6.1426 5.7441 4.1291 11.2651 9.8622 2.9132 11.2651 2.9132 1.4643 1.4643 4.433 4.067 2.701 -1.433 -2.433 0.567 -3.933 -2.433 2.067 3.567 -2.433 -0.933 -2.933 -1.433 -0.933 0.067 -2.933 1.567 2.067 3.067 -2.933 -4.433 1.5323 3.067 -3.933 3.6016 2.0462 3.0878 3.567 -2.3253 -3.0156 -0.4581 -0.4581 -3.408 -3.408 -1.5407 -0.8504 -0.8254 -1.5156 -0.0407 0.6496 0.257 -2.623 -5.053 0.9124 -4.243 4.2216 1.7341 3.3999 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 18 19 19 20 21 22 23 26 27 17 22 17 21 18 24 20 24 19 20 23 26 25 25 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 507 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 00000371E07B81800000000000000000000000000000000000003C58B1000000000000B1FC00001D00100000000C08C11F143DF0F7C81000A003366764008280293102A009D8A03864988868A2C0D9D1942408689002C8C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-2-(trifluoromethyl)-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-pyrimidyl)piperazino]ethyl-[2-(trifluoromethyl)quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20F3N7/c20-19(21,22)17-26-15-5-2-1-4-14(15)16(27-17)23-8-9-28-10-12-29(13-11-28)18-24-6-3-7-25-18/h1-7H,8-13H2,(H,23,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DRKIWBDLBSGFBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.17322815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H20F3N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CCNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)C4=NC=CC=N4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1CCNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)C4=NC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.17322815 29 0 0 0 0 0 0 0 1 -1