60167861 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 8 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 14 14 15 15 16 16 17 17 18 19 19 20 20 21 23 23 24 24 25 25 26 26 27 27 28 29 30 30 30 31 15 16 10 11 13 12 18 44 18 22 21 31 22 28 8 9 12 32 10 33 34 11 35 36 37 38 39 40 41 42 20 21 15 16 17 43 45 46 47 48 19 24 23 22 25 26 49 50 28 30 27 51 29 52 31 53 29 54 55 56 57 58 59 60 1 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 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 53 54 55 56 57 58 59 60 9.4355 4.5981 8.0622 9.7942 2.866 10.6603 6.3301 5.4641 6.3301 4.5981 5.4641 7.1962 3.732 10.6603 10.4014 9.6943 11.5263 8.9282 11.5263 2.866 3.732 10.6603 8.9282 12.3923 12.3923 2 13.2583 9.7942 13.2583 8.0622 2 6.8671 5.8626 5.0656 6.5422 6.9407 4.386 3.9875 5.0656 5.8626 7.5947 6.7976 11.1521 8.0622 10.241 11.0003 9.8548 9.0954 2.866 4.269 12.3923 12.3923 1.4631 13.7953 9.7942 13.7953 8.3722 7.5252 7.7522 1.4631 -1.7071 -0.5 0.5 0.5 -2.5 2 0.5 1 -0.5 0.5 -1 1 -1 -1 -1.9659 -0.7412 -0.5 1 0.5 -0.5 -2 1 2 -1 1 -1 -0.5 2.5 0.5 2.5 -2 0.19 1.475 1.475 -1.0826 -0.3923 1.0826 0.3923 -1.475 -1.475 1.475 1.475 -1.3774 -0.12 -2.5648 -2.1264 -0.1423 -0.5807 0.12 -2.31 -1.62 1.62 -0.69 -0.81 3.12 0.81 3.0369 2.81 1.9631 -2.31 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 17 17 18 19 20 23 24 25 26 27 18 22 21 31 22 28 20 21 19 24 23 25 26 28 27 29 31 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000004800000000003C58B100000000000001F000001E00100000000D08E19B063FF097C81400A002366764008280293112A009D8A03874988868E2C0D9D19424086CD003C8C82790D0E20E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-[2-(oxetan-3-yl)phenyl]-N-[[1-(3-pyridyl)-4-piperidyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-[2-(3-oxetanyl)phenyl]-N-[[1-(3-pyridinyl)-4-piperidinyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-[2-(oxetan-3-yl)phenyl]-<I>N</I>-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-[2-(oxetan-3-yl)phenyl]-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-[2-(oxetan-3-yl)phenyl]-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-methyl-2-[2-(oxetan-3-yl)phenyl]pyrimidin-4-yl]-[[1-(3-pyridyl)-4-piperidyl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29N5O/c1-18-13-27-25(23-7-3-2-6-22(23)20-16-31-17-20)29-24(18)28-14-19-8-11-30(12-9-19)21-5-4-10-26-15-21/h2-7,10,13,15,19-20H,8-9,11-12,14,16-17H2,1H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DXCJUNQQRSOMOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.23721057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4C5COC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2CCN(CC2)C3=CN=CC=C3)C4=CC=CC=C4C5COC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.23721057 31 0 0 0 0 0 0 0 1 -1