56575342 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 9 9 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 21 21 22 23 23 24 24 25 26 26 26 11 12 13 13 17 16 18 40 18 22 20 22 9 10 27 28 11 29 30 12 31 32 33 34 35 36 14 15 37 16 38 17 39 19 20 21 23 24 41 26 25 42 25 43 44 45 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 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 6.3981 7.2641 8.1301 6.3981 4.666 5.5321 4.666 9.8622 8.9962 9.8622 8.1301 8.9962 7.2641 7.2641 6.3981 5.5321 5.5321 4.666 3.8 3.8 2.9061 5.5321 2.9061 2 2 6.3981 10.0742 10.4728 8.5976 9.3947 10.4728 10.0742 7.5196 7.9181 9.3947 8.5976 7.801 6.3981 4.9951 4.1291 2.9132 2.9132 1.4643 1.4643 6.3981 3.75 2.25 -2.25 -2.25 -0.25 1.25 2.75 -3.25 -3.75 -2.25 -3.25 -1.75 -1.75 -0.75 -0.25 -0.75 -1.75 0.75 1.25 2.25 0.7153 2.25 2.7847 1.2292 2.2708 2.75 -3.8326 -3.1423 -4.225 -4.225 -2.3577 -1.6674 -3.1423 -3.8326 -1.275 -1.275 -0.44 0.37 -2.06 -0.56 0.0954 3.4046 0.9171 2.5829 2.13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 13 14 15 16 18 19 19 20 21 23 24 13 17 18 22 20 22 14 15 16 17 19 20 21 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 446 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B81800000000000000000000000000000000000003C58B1000000000000B1FC00001D00100000000C08C11F143DF0F7C81000A003366764008280293112A009D8203874988868E2C0D9D1942408689002C8C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(difluoromethyl)-N-[6-(1-piperidyl)-3-pyridyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(difluoromethyl)-N-[6-(1-piperidinyl)-3-pyridinyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(difluoromethyl)-<I>N</I>-(6-piperidin-1-ylpyridin-3-yl)quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(difluoromethyl)-N-(6-piperidin-1-ylpyridin-3-yl)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[bis(fluoranyl)methyl]-N-(6-piperidin-1-ylpyridin-3-yl)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(difluoromethyl)quinazolin-4-yl]-(6-piperidino-3-pyridyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H19F2N5/c20-17(21)19-24-15-7-3-2-6-14(15)18(25-19)23-13-8-9-16(22-12-13)26-10-4-1-5-11-26/h2-3,6-9,12,17H,1,4-5,10-11H2,(H,23,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SWTKAJANVUJDNV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.16085195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H19F2N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCN(CC1)C2=NC=C(C=C2)NC3=NC(=NC4=CC=CC=C43)C(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCN(CC1)C2=NC=C(C=C2)NC3=NC(=NC4=CC=CC=C43)C(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.16085195 26 0 0 0 0 0 0 0 1 -1