69770226 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 63 64 65 66 67 68 69 70 71 72 73 74 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 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 1 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 24 25 25 25 26 26 27 27 28 29 30 30 31 31 31 33 34 34 34 35 35 35 36 36 36 37 37 37 20 21 4 9 19 14 15 16 13 19 62 63 23 32 32 34 69 32 33 10 11 12 22 13 23 18 38 39 17 20 40 41 21 42 43 26 27 28 29 25 44 45 24 46 47 48 49 24 50 30 51 31 54 55 28 52 29 53 56 57 33 58 59 60 61 66 35 64 65 36 67 68 37 70 71 72 73 74 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 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 63 64 65 66 67 68 69 70 71 72 73 74 12.9939 5.4641 10.9939 6.4103 4.5981 6.0531 5.696 7.3423 5.4641 4.5981 6.4103 4.5981 6.9939 11.4939 11.4939 9.9939 7.9939 3.732 4.5981 12.4939 12.4939 3.732 6.721 3.732 2.866 9.4939 9.4939 8.4939 8.4939 7.6995 2 6.3638 8.0102 6.0066 5.3388 5.6494 4.9816 5.2087 4.8101 11.6016 10.9113 10.9113 11.6016 4.1306 3.3335 13.0765 12.3863 12.3863 13.0765 3.1951 3.1951 9.8039 9.8039 2.4675 3.2646 8.1839 8.1839 8.1136 2.31 1.4631 1.69 4.0611 5.135 6.5535 6.3892 8.6168 4.7918 4.9562 5.0893 6.1964 6.032 5.4431 4.5675 4.5201 -2.637 -3.137 -2.637 -3.4417 -4.637 -0.1375 1.5574 1.0193 -2.137 -1.637 -1.8323 -0.637 -2.637 -1.771 -3.503 -2.637 -2.637 -0.137 -3.637 -1.771 -3.503 -2.137 -0.8818 -3.137 -0.637 -1.771 -3.503 -1.771 -3.503 -0.6755 -0.137 0.8131 0.275 2.5079 3.2522 4.2027 4.947 -0.7447 -0.0544 -1.1604 -1.5589 -3.7151 -4.1136 0.3379 0.3379 -1.5589 -1.1604 -4.1136 -3.7151 -1.827 -3.447 -1.2341 -4.04 -1.112 -1.112 -1.2341 -4.04 -1.137 0.3999 0.173 -0.6739 -4.947 -4.947 2.2159 2.9958 0.4028 3.5442 2.7643 1.4295 3.9107 4.6906 5.3611 5.4085 4.5329 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 4 6 6 8 8 9 9 10 11 16 16 17 17 19 22 23 26 27 30 4 9 19 13 23 32 32 33 10 11 22 13 26 27 28 29 24 24 30 28 29 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 669 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BA0000000000000000000000000000001600000003C58B100000000005801FC00001E00180000000C08E19E063FF0B7C81400A2033667640092842B3102A01DD8A03864988A28E2C0D9D187A408789802D8C8271080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-butyl-3-[2-(butylamino)pyrimidin-4-yl]-2-(4-morpholinophenyl)pyrazolo[1,5-a]pyridin-7-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-butyl-3-[2-(butylamino)-4-pyrimidinyl]-2-[4-(4-morpholinyl)phenyl]-7-pyrazolo[1,5-a]pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-butyl-3-[2-(butylamino)pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)pyrazolo[1,5-a]pyridin-7-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-butyl-3-[2-(butylamino)pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)pyrazolo[1,5-a]pyridin-7-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-butyl-3-[2-(butylamino)pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)pyrazolo[1,5-a]pyridin-7-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[7-amino-4-butyl-2-(4-morpholinophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-butyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H37N7O/c1-3-5-7-22-10-13-25(30)36-28(22)26(24-14-16-32-29(33-24)31-15-6-4-2)27(34-36)21-8-11-23(12-9-21)35-17-19-37-20-18-35/h8-14,16H,3-7,15,17-20,30H2,1-2H3,(H,31,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YRDYMLXYGLNAAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.30595883 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H37N7O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=CC=C(N2C1=C(C(=N2)C3=CC=C(C=C3)N4CCOCC4)C5=NC(=NC=C5)NCCCC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=CC=C(N2C1=C(C(=N2)C3=CC=C(C=C3)N4CCOCC4)C5=NC(=NC=C5)NCCCC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.30595883 37 0 0 0 0 0 0 0 1 -1