60167813 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 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 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 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 20 20 20 20 21 21 22 23 24 25 25 25 26 26 26 27 27 28 28 29 29 30 18 10 11 13 12 15 42 15 19 16 23 19 24 8 9 12 31 10 32 33 11 34 35 36 37 38 39 40 41 14 16 17 43 18 44 23 45 24 22 21 25 26 46 22 27 28 47 48 49 50 51 52 53 54 29 55 30 56 30 57 58 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 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 50 51 52 53 54 55 56 57 58 8.0622 4.5981 8.0622 9.7942 2.866 10.6603 6.3301 6.3301 5.4641 5.4641 4.5981 7.1962 3.732 2.866 8.9282 3.732 2 8.9282 10.6603 10.6603 11.5263 11.5263 2 9.7942 10.6603 9.7942 12.3923 12.3923 13.2583 13.2583 6.8671 6.5422 6.9407 5.8626 5.0656 5.0656 5.8626 4.386 3.9875 7.5947 6.7976 8.0622 2.866 4.269 1.4631 11.1972 1.4631 9.7942 10.0403 10.6603 11.2803 10.1042 9.2573 9.4842 12.3923 12.3923 13.7953 13.7953 2.5 -0.5 0.5 0.5 -2.5 2 0.5 -0.5 1 -1 0.5 1 -1 -0.5 1 -2 -1 2 1 -1 -0.5 0.5 -2 2.5 -2 -0.5 -1 1 -0.5 0.5 0.19 -1.0826 -0.3923 1.475 1.475 -1.475 -1.475 1.0826 0.3923 1.475 1.475 -0.12 0.12 -2.31 -0.69 -1.31 -2.31 3.12 -2 -2.62 -2 0.0369 -0.19 -1.0369 -1.62 1.62 -0.81 0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 13 13 14 15 17 18 21 21 22 27 28 29 15 19 16 23 19 24 14 16 17 18 23 24 22 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B81000000000000000000000000000000000000003C58B100000000000001F000001D00100000000D08C11B0C3FF097C81000A002366764008280293112A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-isopropylphenyl)-N-[[1-(3-pyridyl)-4-piperidyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-propan-2-ylphenyl)-N-[[1-(3-pyridinyl)-4-piperidinyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-propan-2-ylphenyl)-<I>N</I>-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoranyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-fluoro-2-o-cumenyl-pyrimidin-4-yl)-[[1-(3-pyridyl)-4-piperidyl]methyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H28FN5/c1-17(2)20-7-3-4-8-21(20)23-28-16-22(25)24(29-23)27-14-18-9-12-30(13-10-18)19-6-5-11-26-15-19/h3-8,11,15-18H,9-10,12-14H2,1-2H3,(H,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IAHBHARHIIXBCI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.23287408 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H28FN5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3CCN(CC3)C4=CN=CC=C4)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3CCN(CC3)C4=CN=CC=C4)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 2021.05.07 405.23287408 30 0 0 0 0 0 0 0 1 -1