68698510 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 8 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 6 6 6 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 5 6 7 7 7 8 8 9 9 9 11 11 12 13 13 13 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 28 29 30 31 31 32 32 33 33 34 35 30 10 11 36 10 14 12 14 6 15 45 24 23 30 50 34 35 10 12 20 16 18 21 15 16 24 17 19 37 22 25 19 38 39 26 40 27 41 23 42 28 44 29 43 27 46 47 29 48 49 31 32 33 34 51 35 52 53 54 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 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 9.8622 4.666 5.5321 4.666 8.0011 7.596 8.9962 12.4603 3.8 4.666 5.5321 3.8 6.3981 5.5321 7.2641 5.5321 6.3981 6.3981 7.2641 2.9061 2.9061 7.2641 8.1301 6.6073 6.3981 2 2 8.1301 7.2641 9.8622 10.7282 11.5942 10.7282 12.4603 11.5942 4.1291 4.9951 6.3981 7.801 2.9132 2.9132 7.2641 5.8612 6.1932 8.6078 1.4643 1.4643 8.6671 7.2641 8.9962 11.5942 10.1913 12.9972 11.5942 3.2874 -0.7126 0.7874 2.2874 -2.8796 -3.7874 1.7874 0.7874 0.7874 0.2874 -1.2126 1.7874 -2.7126 1.7874 -2.2126 -2.2126 2.2874 -0.7126 -1.2126 0.2528 2.3221 1.7874 2.2874 -3.6844 3.2874 0.7666 1.8082 3.2874 3.7874 2.2874 1.7874 2.2874 0.7874 1.7874 0.2874 -1.0226 -2.5226 -0.0926 -0.9026 -0.3672 2.9421 1.1674 3.5974 -4.1458 -2.7518 0.4546 2.1203 3.5974 4.4074 1.1674 2.9074 0.4774 2.0974 -0.3326 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 8 8 9 9 9 11 11 12 13 13 13 15 17 17 18 20 21 22 23 25 26 28 31 31 32 33 10 14 12 14 6 15 24 34 35 10 12 20 16 18 21 15 16 24 19 22 25 19 26 27 23 28 29 27 29 32 33 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 716 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C78C1020000000058B1FE00001E00180000000C08C19F043DF0F6EB1000AA03377774009284293582A019F9213864D88828F2C0DDD184A508689C02C8C9A71480000E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-indazol-5-ylamino)-2-quinazolinyl]phenyl]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[4-(1<I>H</I>-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H19N7O/c35-27(17-10-12-28-13-11-17)31-20-5-3-4-18(14-20)25-32-24-7-2-1-6-22(24)26(33-25)30-21-8-9-23-19(15-21)16-29-34-23/h1-16H,(H,29,34)(H,31,35)(H,30,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KKCIUHCUGWXCFE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.16510826 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H19N7O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)NC(=O)C4=CC=NC=C4)NC5=CC6=C(C=C5)NN=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)NC(=O)C4=CC=NC=C4)NC5=CC6=C(C=C5)NN=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.16510826 35 0 0 0 0 0 0 0 1 -1