9555281 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 9 9 9 7 7 7 7 7 7 7 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 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 14 16 16 17 17 17 18 19 20 22 23 23 23 24 24 24 21 21 21 5 11 13 14 11 20 13 19 15 20 15 22 22 23 24 12 14 15 16 25 18 26 18 19 21 27 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 -1 15 22 10 30 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 5.8364 7.0976 7.7375 5.5443 6.1279 3.732 6.8335 2.866 3.732 2.866 4.5981 4.5981 5.855 5.5443 3.732 5.1871 6.4763 5.4978 7.1441 2.866 6.787 2.866 2 3.732 5.7369 4.5804 5.0837 7.7508 2.3291 2.3291 2.31 1.4631 1.69 4.042 4.269 3.422 -4.1388 -4.7787 -3.5175 -0.0261 0.7787 -0.2213 -1.1828 1.2787 2.7787 4.2787 0.2787 1.2787 -0.9766 1.5834 1.7787 -1.7209 -2.8776 -2.6714 -2.1333 0.2787 -3.8282 3.2787 4.7787 4.7787 2.1727 -1.593 -3.1329 -2.2612 -0.0313 2.9687 5.3156 5.0887 4.2417 4.2417 5.0887 5.3156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 7 8 8 11 12 12 13 16 17 17 5 11 14 11 20 13 19 15 20 12 14 15 16 18 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07381800000000000000000000000000001600000002C580000000000005801FE00001D00080000000C00C11B143FB0DF081000A2023267640092842B3182A01DD8203864988828E2C0D9D184A408688802C8C8261000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-[1-[5-(trifluoromethyl)-2-pyridyl]pyrazolo[3,4-d]pyrimidin-4-yl]formamidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-[1-[5-(trifluoromethyl)-2-pyridinyl]-4-pyrazolo[3,4-d]pyrimidinyl]methanimidamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-[1-[5-(trifluoromethyl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]methanimidamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-[1-[5-(trifluoromethyl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]methanimidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-[1-[5-(trifluoromethyl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]methanimidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-[1-[5-(trifluoromethyl)-2-pyridyl]pyrazolo[3,4-d]pyrimidin-4-yl]formamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12F3N7/c1-23(2)8-21-12-10-6-22-24(13(10)20-7-19-12)11-4-3-9(5-18-11)14(15,16)17/h3-8H,1-2H3/b21-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HPIBBTRLLYUCAF-ODCIPOBUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.11062790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12F3N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C=NC1=C2C=NN(C2=NC=N1)C3=NC=C(C=C3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)/C=N/C1=C2C=NN(C2=NC=N1)C3=NC=C(C=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.11062790 24 0 0 0 1 1 0 0 1 -1