66904552 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 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 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 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 21 21 22 22 23 24 24 24 25 26 27 27 28 29 29 29 7 9 12 12 20 18 20 20 24 43 25 28 26 27 8 30 31 10 32 33 11 34 35 11 13 14 15 17 37 16 36 18 19 17 38 39 21 22 40 23 41 23 42 44 25 45 46 26 47 28 29 48 49 50 51 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 4.666 5.5321 4.666 6.3981 7.2641 8.9962 3.8 3.8 5.5321 4.666 5.5321 4.666 4.65 6.4421 3.8 6.4501 5.548 3.8 2.9061 5.5321 2.9061 2 2 6.3981 7.2641 8.1301 8.9962 8.1301 9.8622 3.588 3.1894 3.1894 3.588 6.1426 5.7441 6.9754 4.1095 6.9882 5.5456 2.9132 2.9132 1.4643 6.935 1.4643 6.186 5.7875 8.1301 8.1301 10.1722 10.3991 9.5522 -1.2154 0.2846 1.7846 1.7846 4.2846 3.2846 -1.7154 -2.7154 -1.7154 -3.2154 -2.7154 -0.2154 -4.2569 -3.2222 0.2846 -4.2638 -4.7846 1.2846 -0.25 1.2846 1.8193 0.2638 1.3054 2.7846 3.2846 2.7846 4.2846 4.7846 4.7846 -1.1328 -1.823 -2.6077 -3.298 -1.823 -1.1328 -2.906 -4.5606 -4.5717 -5.4046 -0.87 2.4392 -0.0483 1.4746 1.6175 3.3672 2.677 2.1646 5.4046 4.2477 5.0946 5.3216 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 6 10 10 11 12 13 14 15 15 16 18 19 21 22 25 27 12 20 18 20 25 28 26 27 11 13 14 15 17 16 18 19 17 21 22 23 23 26 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 530 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B80000000000000000000000000000000000000003C78B1020000000000B1FC00001C00100000000C08C11E043FF0F7C81000A0033667640082802D3112A009D8A03874988868E2C0D9D1942408688002C8C8271080800E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methyl-2-pyrazinyl)methyl]-2-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-<I>N</I>-[(5-methylpyrazin-2-yl)methyl]quinazolin-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-[(5-methylpyrazin-2-yl)methyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H22N6/c1-16-12-25-19(13-24-16)14-26-23-27-21-9-5-4-8-20(21)22(28-23)29-11-10-17-6-2-3-7-18(17)15-29/h2-9,12-13H,10-11,14-15H2,1H3,(H,26,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VUIIPDMBHKVLCI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.19059473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H22N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CN=C(C=N1)CNC2=NC3=CC=CC=C3C(=N2)N4CCC5=CC=CC=C5C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CN=C(C=N1)CNC2=NC3=CC=CC=C3C(=N2)N4CCC5=CC=CC=C5C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.19059473 29 0 0 0 0 0 0 0 1 -1