69814076 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 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 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 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 19 20 21 21 22 22 23 24 25 26 26 27 28 29 30 31 14 10 12 13 11 14 38 18 28 52 6 19 55 30 23 31 28 31 10 11 32 33 34 35 36 37 39 40 41 42 43 44 15 21 22 23 24 25 19 20 30 20 26 27 45 24 46 25 47 29 48 49 27 50 51 29 53 54 56 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 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 7.1962 2.866 6.3301 13.2583 16.8026 17.3862 10.6603 12.3923 4.5981 3.732 5.4641 2 2.866 7.1962 8.0622 9.7942 15.8564 14.1244 15.8564 14.9904 8.0622 8.9282 10.6603 8.9282 9.7942 14.1244 14.9904 12.3923 11.5263 16.8026 11.5263 4.1996 4.9966 4.1306 3.3335 5.8626 5.0656 6.3301 2.31 1.4631 1.69 2.246 2.866 3.486 14.9904 7.5252 8.9282 8.9282 10.3312 13.5874 14.9904 13.2583 11.5263 16.9952 16.9952 11.5263 2.447 0.947 0.947 -0.053 -1.8577 -1.053 -1.553 -1.553 0.947 1.447 1.447 1.447 -0.053 1.447 0.947 -0.053 -0.553 -0.553 -1.553 -0.053 -0.053 1.447 -0.553 -0.553 0.947 -1.553 -2.053 -0.553 -0.053 -0.2482 -2.053 0.4721 0.4721 1.922 1.922 1.922 1.922 0.327 1.984 1.757 0.9101 -0.053 -0.673 -0.053 0.567 -0.363 2.067 -1.173 1.257 -1.863 -2.673 0.567 0.567 0.3411 -2.447 -2.673 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 8 15 15 16 16 17 17 17 18 18 19 21 22 23 26 28 6 19 30 23 31 28 31 21 22 24 25 19 20 30 20 26 27 24 25 29 27 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 566 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001600000003C608000000000005801FC00001E00180000000C08C19E043FF0F7EB1000AA03377774009284293582A019F9A13864D88828F2C0DDD184A508689E02C8C9A71888C08E40008040000200008001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyrimidin-4-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)-4-pyrimidinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(dimethylamino)propyl]-4-[6-(1<I>H</I>-indazol-5-ylamino)pyrimidin-4-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyrimidin-4-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyrimidin-4-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyrimidin-4-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25N7O/c1-30(2)11-3-10-24-23(31)17-6-4-16(5-7-17)21-13-22(26-15-25-21)28-19-8-9-20-18(12-19)14-27-29-20/h4-9,12-15H,3,10-11H2,1-2H3,(H,24,31)(H,27,29)(H,25,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YFSLHYMBXQCCHS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.21205845 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25N7O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=CC(=NC=N2)NC3=CC4=C(C=C3)NN=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=CC(=NC=N2)NC3=CC4=C(C=C3)NN=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.21205845 31 0 0 0 0 0 0 0 1 -1