10111777 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 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 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 2 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 14 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 29 29 30 27 3 9 10 5 15 18 39 11 12 18 18 22 16 46 47 11 12 16 31 32 13 19 20 21 15 17 33 34 35 36 37 38 23 24 22 40 25 41 26 42 43 28 44 29 45 27 48 27 49 30 50 30 51 52 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 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 7.7381 3.9565 3.2874 8.3342 3.7874 6.6021 7.4682 2.5896 4.8701 3.7486 4.7656 5.7361 5.5087 10.0662 9.2002 2.7976 10.9323 7.4682 5.7361 5.3008 6.4598 6.6021 11.7983 10.9323 6.0439 7.2029 6.995 12.6643 11.7983 12.6643 4.3682 3.8349 9.6677 10.4648 9.5987 8.8017 2.1779 2.7113 8.3342 5.1992 4.7111 6.5887 6.6021 11.7983 10.3953 2 3.0504 5.915 7.7926 13.2012 11.7983 13.2012 -3.379 0.6988 -0.0443 0.2921 -0.9104 0.2921 1.7921 2.9641 0.2921 1.677 -0.7025 0.7921 -1.3716 0.2921 0.7921 1.986 0.7921 0.7921 1.7921 -2.3497 -1.0626 2.2921 0.2921 1.7921 -3.0189 -1.7317 -2.7098 0.7921 2.2921 1.7921 1.6986 2.2909 -0.1829 -0.1829 1.267 1.267 1.9643 1.372 -0.3279 2.1021 -2.5413 -0.4561 2.9121 -0.3279 2.1021 3.1557 3.379 -3.6253 -1.5401 0.4821 2.9121 2.1021 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 5 6 6 7 7 9 12 13 13 17 17 19 20 21 23 24 25 26 28 29 3 9 5 11 12 18 18 22 11 19 20 21 23 24 22 25 26 28 29 27 27 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81000000000000000000000000000001600000003C608000000000000001F400001D00180000000C08C11E0C3D9096C81000A2033467640082842D3192A019D8A03874988868A2C0D9D1942408689002C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)-4-triazolyl]-N-(2-phenylethyl)-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-<I>N</I>-(2-phenylethyl)pyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-azanylethyl)-5-(4-fluorophenyl)-1,2,3-triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]-phenethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22FN7/c23-18-8-6-17(7-9-18)20-21(30(15-12-24)29-28-20)19-11-14-26-22(27-19)25-13-10-16-4-2-1-3-5-16/h1-9,11,14H,10,12-13,15,24H2,(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NZTVGAFBOZFELZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.19207189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22FN7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCNC2=NC=CC(=N2)C3=C(N=NN3CCN)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCNC2=NC=CC(=N2)C3=C(N=NN3CCN)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.19207189 30 0 0 0 0 0 0 0 1 -1