58863824 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 16 17 18 18 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 26 27 27 27 28 28 29 30 30 30 31 31 31 8 9 12 10 11 13 12 15 12 16 13 23 15 21 43 16 30 31 10 32 33 11 34 35 36 37 38 39 14 20 40 17 17 41 19 26 27 42 22 25 24 44 22 28 45 24 46 47 29 54 48 49 50 51 52 53 29 55 56 57 58 59 60 61 62 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 61 62 8.0622 9.7942 6.3301 7.1962 11.5263 4.5981 6.3301 8.0622 8.9282 8.9282 9.7942 7.1962 10.6603 10.6603 5.4641 6.3301 5.4641 2.866 2.866 11.5263 3.732 3.732 12.3923 12.3923 2 2 3.732 2.866 2 7.1962 5.4641 7.4516 7.8501 9.3267 8.5297 8.5297 9.3267 10.4048 10.0063 10.1233 4.9272 2.866 4.5981 11.5263 4.269 12.9292 12.9292 2.31 1.4631 1.69 4.042 4.269 3.422 1.4631 2.866 1.4631 7.5062 7.7331 6.8862 5.7741 4.9272 5.1541 -0.25 -1.25 -0.25 1.25 -1.25 -0.25 2.75 -1.25 0.25 -1.75 -0.25 0.25 -1.75 -2.75 0.25 1.75 1.25 2.75 1.75 -3.25 0.25 1.25 -1.75 -2.75 1.25 3.25 3.25 -0.25 0.25 3.25 3.25 -1.1423 -1.8326 0.7249 0.7249 -2.225 -2.225 -0.3577 0.3326 -3.06 1.56 3.37 -0.87 -3.87 1.56 -1.44 -3.06 3.7869 3.56 2.7131 2.7131 3.56 3.7869 1.56 -0.87 -0.06 2.7131 3.56 3.7869 3.7869 3.56 2.7131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 13 14 15 16 19 19 20 21 21 23 25 28 12 15 12 16 13 23 14 20 17 17 22 25 24 22 28 24 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371E07B80000000000000000000000000000000000000003C58B100000000000001F000001C00100000000D08C11A043FF097C81000A002366764008280293102A009D8203864988868E2C0D9D1942408689002C8C8271080C00E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N6-(3-isopropylphenyl)-N4,N4-dimethyl-2-[4-(2-pyridyl)piperazin-1-yl]pyrimidine-4,6-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N4,N4-dimethyl-N6-(3-propan-2-ylphenyl)-2-[4-(2-pyridinyl)-1-piperazinyl]pyrimidine-4,6-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>N</I>,4-<I>N</I>-dimethyl-6-<I>N</I>-(3-propan-2-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-N,4-N-dimethyl-6-N-(3-propan-2-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N4,N4-dimethyl-N6-(3-propan-2-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-(3-isopropylanilino)-2-[4-(2-pyridyl)piperazino]pyrimidin-4-yl]-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H31N7/c1-18(2)19-8-7-9-20(16-19)26-21-17-23(29(3)4)28-24(27-21)31-14-12-30(13-15-31)22-10-5-6-11-25-22/h5-11,16-18H,12-15H2,1-4H3,(H,26,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SCIWGVSVZIISOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.26409402 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H31N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC(=CC=C1)NC2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=N4)N(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC(=CC=C1)NC2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=N4)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.26409402 31 0 0 0 0 0 0 0 1 -1