60167843 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 59 60 61 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 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 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 21 21 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 19 10 11 13 12 16 43 15 18 16 20 20 24 8 9 12 32 10 33 34 11 35 36 37 38 39 40 41 42 14 15 17 44 45 19 18 46 25 24 22 23 26 27 47 23 29 28 48 49 50 51 52 53 54 55 56 57 30 58 31 59 31 60 61 1 1 1 1 1 1 1 1 2 2 1 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 1 2 1 1 1 1 1 1 2 2 1 1 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 59 60 61 8.9282 5.4641 8.9282 3.732 10.6603 11.5263 7.1962 7.1962 6.3301 6.3301 5.4641 8.0622 4.5981 3.732 4.5981 9.7942 2.866 2.866 9.7942 11.5263 11.5263 12.3923 12.3923 10.6603 2 11.5263 10.6603 13.2583 13.2583 14.1244 14.1244 7.7331 7.4082 7.8067 6.7287 5.9316 5.9316 6.7287 5.252 4.8535 8.4607 7.6636 8.9282 3.732 5.135 2.3291 12.0632 10.6603 1.69 1.4631 2.31 10.9063 11.5263 12.1463 10.9703 10.1233 10.3503 13.2583 13.2583 14.6613 14.6613 2.5 -0.5 0.5 -2.5 0.5 2 0.5 -0.5 1 -1 0.5 1 -1 -0.5 -2 1 -1 -2 2 1 -1 0.5 -0.5 2.5 -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 3.12 -1.9631 -2.81 -3.0369 -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 16 17 19 22 22 23 28 29 30 15 18 16 20 20 24 14 15 17 19 18 24 23 29 28 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 538 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 00000371E07B81000000000000000000000000000000000000003C58B100000000000001F000001D00100000000D08C11F0C3FF097C81000A003366764008280293112A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-isopropylphenyl)-N-[[1-(6-methyl-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-N-[[1-(6-methyl-3-pyridinyl)-4-piperidinyl]methyl]-2-(2-propan-2-ylphenyl)-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-<I>N</I>-[[1-(6-methylpyridin-3-yl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-N-[[1-(6-methylpyridin-3-yl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoranyl-N-[[1-(6-methylpyridin-3-yl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)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-(6-methyl-3-pyridyl)-4-piperidyl]methyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H30FN5/c1-17(2)21-6-4-5-7-22(21)24-29-16-23(26)25(30-24)28-14-19-10-12-31(13-11-19)20-9-8-18(3)27-15-20/h4-9,15-17,19H,10-14H2,1-3H3,(H,28,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JVKHCOYXHOJRAY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.24852414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H30FN5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(C=C1)N2CCC(CC2)CNC3=NC(=NC=C3F)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(C=C1)N2CCC(CC2)CNC3=NC(=NC=C3F)C4=CC=CC=C4C(C)C 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 2021.05.07 419.24852414 31 0 0 0 0 0 0 0 1 -1