58065812 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 62 63 64 9 9 7 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 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 30 32 33 33 34 28 30 11 12 40 13 24 58 9 25 33 24 31 29 31 61 31 32 10 34 14 17 18 15 19 20 14 15 35 36 37 38 39 21 22 23 41 46 47 48 49 50 51 52 53 54 55 56 57 22 42 43 44 45 25 26 30 27 28 59 29 60 29 32 62 34 63 64 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 1 1 1 1 1 2 1 2 1 1 1 1 2 2 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 62 63 64 7.3301 5.5981 3.866 3.866 7.3301 4.732 5.5981 6.4641 8.1391 7.8301 3 4.732 3.866 3 4.732 9.0622 2 2.5 5.732 5.232 10.0622 9.5622 8.1962 4.732 7.3301 8.1962 6.4641 7.3301 6.4641 5.5981 5.5981 6.4641 6.5211 6.8301 4.403 2.788 2.3894 5.3426 4.9441 3.866 8.6238 10.1698 10.6448 10.0371 9.0872 2 1.38 2 1.9631 2.19 3.0369 5.732 6.352 5.732 4.6951 5.542 5.769 3.3291 8.7331 5.9272 5.0611 7.001 5.9315 6.4657 0.0406 -2.9594 -4.9594 -1.9594 4.0406 -0.4594 1.0406 -0.4594 4.6284 5.5794 -4.4594 -4.4594 -2.9594 -3.4594 -3.4594 3.0406 -4.4594 -5.3254 -4.4594 -5.3254 3.0406 3.9066 2.5406 -1.4594 3.0406 1.5406 2.5406 1.0406 1.5406 -1.9594 0.0406 -1.4594 4.6284 5.5794 -2.6494 -2.8768 -3.5671 -3.5671 -2.8768 -5.5794 3.479 2.43 3.2526 4.3051 4.3051 -3.8394 -4.4594 -5.0794 -5.0155 -5.8624 -5.6354 -5.0794 -4.4594 -3.8394 -5.6354 -5.8624 -5.0155 -1.6494 1.2306 2.8506 1.3506 -1.7694 4.4368 6.081 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 10 23 23 24 25 26 27 28 30 33 9 33 24 31 31 32 10 34 25 26 30 27 28 29 29 32 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07BC1800000000000000000000018000001600000003C588000000000000001F000001D00180000000DA8C11A0C3FF096C81000A2023667640082842D3192A019D8A03874988868E2C0D9D1942408689002C8C8271080C00E88000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]-5-fluoro-N4-(2,2,6,6-tetramethyl-4-piperidyl)pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-[4-cyclopropyl-2-fluoro-5-(1-triazolyl)phenyl]-5-fluoro-N4-(2,2,6,6-tetramethyl-4-piperidinyl)pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>N</I>-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]-5-fluoro-4-<I>N</I>-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-N-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-[4-cyclopropyl-2-fluoranyl-5-(1,2,3-triazol-1-yl)phenyl]-5-fluoranyl-N4-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)anilino]-5-fluoro-pyrimidin-4-yl]-(2,2,6,6-tetramethyl-4-piperidyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H30F2N8/c1-23(2)11-15(12-24(3,4)32-23)29-21-18(26)13-27-22(31-21)30-19-10-20(34-8-7-28-33-34)16(9-17(19)25)14-5-6-14/h7-10,13-15,32H,5-6,11-12H2,1-4H3,(H2,27,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNQIRUJDWUSZGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.25614932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30F2N8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(CC(N1)(C)C)NC2=NC(=NC=C2F)NC3=C(C=C(C(=C3)N4C=CN=N4)C5CC5)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(CC(N1)(C)C)NC2=NC(=NC=C2F)NC3=C(C=C(C(=C3)N4C=CN=N4)C5CC5)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.25614932 34 0 0 0 0 0 0 0 1 -1