8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride

C132H126Br2Cl12F8N26O24S — CID 158018061

IUPAC8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride
SMILESC.CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)ccc(F)c21.CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)ccc(F)c21.CC(C)(C)OC(=O)n1c(CO)cc2c(Cl)ccc(F)c21.COC(=O)/C(=C/c1cc(F)ccc1Cl)N=[N+]=[N-].COC(=O)c1cc2c(Cl)ccc(F)c2[nH]1.COC(=O)c1cc2c(Cl)ccc(F)c2n1C(=O)OC(C)(C)C.Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3[nH]1)c(=O)n2C.Nc1ccncc1.O=S(Cl)Cl
InChIInChI=1S/C21H20BrClFN5O4.C21H17ClFN7O2.C15H15ClFNO4.2C14H14Cl2FNO2.C14H15ClFNO3.C10H7ClFN3O2.C10H7ClFNO2.C7H7BrN4O2.C5H6N2.CH4.Cl2OS/c1-21(2,3)33-20(32)29-10(8-11-12(23)6-7-13(24)14(11)29)9-28-17(30)15-16(27(5)19(28)31)25-18(22)26(15)4;1-28-17-18(27-20(28)26-11-5-7-24-8-6-11)29(2)21(32)30(19(17)31)10-12-9-13-14(22)3-4-15(23)16(13)25-12;1-15(2,3)22-14(20)18-11(13(19)21-4)7-8-9(16)5-6-10(17)12(8)18;2*1-14(2,3)20-13(19)18-8(7-15)6-9-10(16)4-5-11(17)12(9)18;1-14(2,3)20-13(19)17-8(7-18)6-9-10(15)4-5-11(16)12(9)17;1-17-10(16)9(14-15-13)5-6-4-7(12)2-3-8(6)11;1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8;1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13;6-5-1-3-7-4-2-5;;1-4(2)3/h6-8H,9H2,1-5H3;3-9,25H,10H2,1-2H3,(H,24,26,27);5-7H,1-4H3;2*4-6H,7H2,1-3H3;4-6,18H,7H2,1-3H3;2-5H,1H3;2-4,13H,1H3;1-2H3,(H,10,13,14);1-4H,(H2,6,7);1H4;/b;;;;;;9-5-;;;;;
InChIKeyFFSHOSBCEONNJI-WCKHOLAISA-N
MW3229.91 g/mol
LogP32.41
Rot. Bonds14

About 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride

8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride (PubChem CID 158018061) has the molecular formula C132H126Br2Cl12F8N26O24S and a molecular weight of 3229.91 g/mol. Its IUPAC name is 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride.

Molecular Properties

Compound Name8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride
PubChem CID158018061
Molecular FormulaC132H126Br2Cl12F8N26O24S
Molecular Weight3229.91 g/mol
Exact Mass3220.37
IUPAC Name8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride
SMILESC.CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)ccc(F)c21.CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)ccc(F)c21.CC(C)(C)OC(=O)n1c(CO)cc2c(Cl)ccc(F)c21.COC(=O)/C(=C/c1cc(F)ccc1Cl)N=[N+]=[N-].COC(=O)c1cc2c(Cl)ccc(F)c2[nH]1.COC(=O)c1cc2c(Cl)ccc(F)c2n1C(=O)OC(C)(C)C.Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3[nH]1)c(=O)n2C.Nc1ccncc1.O=S(Cl)Cl
InChIInChI=1S/C21H20BrClFN5O4.C21H17ClFN7O2.C15H15ClFNO4.2C14H14Cl2FNO2.C14H15ClFNO3.C10H7ClFN3O2.C10H7ClFNO2.C7H7BrN4O2.C5H6N2.CH4.Cl2OS/c1-21(2,3)33-20(32)29-10(8-11-12(23)6-7-13(24)14(11)29)9-28-17(30)15-16(27(5)19(28)31)25-18(22)26(15)4;1-28-17-18(27-20(28)26-11-5-7-24-8-6-11)29(2)21(32)30(19(17)31)10-12-9-13-14(22)3-4-15(23)16(13)25-12;1-15(2,3)22-14(20)18-11(13(19)21-4)7-8-9(16)5-6-10(17)12(8)18;2*1-14(2,3)20-13(19)18-8(7-15)6-9-10(16)4-5-11(17)12(9)18;1-14(2,3)20-13(19)17-8(7-18)6-9-10(15)4-5-11(16)12(9)17;1-17-10(16)9(14-15-13)5-6-4-7(12)2-3-8(6)11;1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8;1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13;6-5-1-3-7-4-2-5;;1-4(2)3/h6-8H,9H2,1-5H3;3-9,25H,10H2,1-2H3,(H,24,26,27);5-7H,1-4H3;2*4-6H,7H2,1-3H3;4-6,18H,7H2,1-3H3;2-5H,1H3;2-4,13H,1H3;1-2H3,(H,10,13,14);1-4H,(H2,6,7);1H4;/b;;;;;;9-5-;;;;;
InChIKeyFFSHOSBCEONNJI-WCKHOLAISA-N
XLogP32.41
TPSA612.84 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds14
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003229.91
LogP ≤ 532.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride with MolForge

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Related Compounds

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid
CID 157174487
(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;(5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157524768
8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4,7-dichloroindole-1-carboxylate;tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate;tert-butyl 4,7-dichloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4,7-dichloro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4,7-dichloroindole-1,2-dicarboxylate;1-[(4,7-dichloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2,5-dichlorophenyl)prop-2-enoate;methyl 4,7-dichloro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride
CID 158635389
(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-2-carboxylic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid;(5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159052835
4-(6-Chloropyrimidin-4-yl)morpholine;diethyl 2-phenylimidazo[1,2-a]pyridine-3,8-dicarboxylate;3-ethoxycarbonyl-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-amino-2-phenylimidazo[1,2-a]pyridine-3-carboxylate;ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate;ethyl 8-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 160364406
9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate
CID 160664329
8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid
CID 172965632
8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese
CID 172982900

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride?
The IUPAC name of 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride (CID 158018061) is 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride.
What is the SMILES notation for 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride?
The canonical SMILES for 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride is C.CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)ccc(F)c21.CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)ccc(F)c21.CC(C)(C)OC(=O)n1c(CO)cc2c(Cl)ccc(F)c21.COC(=O)/C(=C/c1cc(F)ccc1Cl)N=[N+]=[N-].COC(=O)c1cc2c(Cl)ccc(F)c2[nH]1.COC(=O)c1cc2c(Cl)ccc(F)c2n1C(=O)OC(C)(C)C.Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3[nH]1)c(=O)n2C.Nc1ccncc1.O=S(Cl)Cl.
What is the InChIKey of 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride?
The InChIKey is FFSHOSBCEONNJI-WCKHOLAISA-N. The full InChI is InChI=1S/C21H20BrClFN5O4.C21H17ClFN7O2.C15H15ClFNO4.2C14H14Cl2FNO2.C14H15ClFNO3.C10H7ClFN3O2.C10H7ClFNO2.C7H7BrN4O2.C5H6N2.CH4.Cl2OS/c1-21(2,3)33-20(32)29-10(8-11-12(23)6-7-13(24)14(11)29)9-28-17(30)15-16(27(5)19(28)31)25-18(22)26(15)4;1-28-17-18(27-20(28)26-11-5-7-24-8-6-11)29(2)21(32)30(19(17)31)10-12-9-13-14(22)3-4-15(23)16(13)25-12;1-15(2,3)22-14(20)18-11(13(19)21-4)7-8-9(16)5-6-10(17)12(8)18;2*1-14(2,3)20-13(19)18-8(7-15)6-9-10(16)4-5-11(17)12(9)18;1-14(2,3)20-13(19)17-8(7-18)6-9-10(15)4-5-11(16)12(9)17;1-17-10(16)9(14-15-13)5-6-4-7(12)2-3-8(6)11;1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8;1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13;6-5-1-3-7-4-2-5;;1-4(2)3/h6-8H,9H2,1-5H3;3-9,25H,10H2,1-2H3,(H,24,26,27);5-7H,1-4H3;2*4-6H,7H2,1-3H3;4-6,18H,7H2,1-3H3;2-5H,1H3;2-4,13H,1H3;1-2H3,(H,10,13,14);1-4H,(H2,6,7);1H4;/b;;;;;;9-5-;;;;;.
What are the key properties of 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride?
8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride has a molecular weight of 3229.91 g/mol, XLogP of 32.41, 14 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylate;bis(tert-butyl 4-chloro-2-(chloromethyl)-7-fluoroindole-1-carboxylate);tert-butyl 4-chloro-7-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-chloro-7-fluoroindole-1,2-dicarboxylate;1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;methane;methyl (Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoate;methyl 4-chloro-7-fluoro-1H-indole-2-carboxylate;pyridin-4-amine;thionyl dichloride is sourced from PubChem (CID 158018061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).