tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide

C150H158FN45O26S — CID 162047794

IUPACtert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide
SMILESCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-c2ccsc2)cc1.COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccccc1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cc(-c2ccncc2)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(F)cc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccncc3)nn2)n(C)c1=O
InChIInChI=1S/2C25H33N7O5.C22H21N5O4.C21H20N6O3.C20H19N5O3S.C19H16FN7O3.C18H16N8O3/c2*1-16-13-30(24(36)37-25(2,3)4)11-12-32(16)18-9-7-17(8-10-18)27-19(33)14-31-15-26-21-20(31)22(34)29(6)23(35)28(21)5;1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-9-10-16(17(11-15)31-3)14-7-5-4-6-8-14;1-13-10-15(14-6-8-22-9-7-14)4-5-16(13)24-17(28)11-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2;1-22(15-6-4-13(5-7-15)14-8-9-29-11-14)16(26)10-25-12-21-18-17(25)19(27)24(3)20(28)23(18)2;1-25-17-16(18(29)26(2)19(25)30)27(10-21-17)9-15(28)22-14-8-7-13(23-24-14)11-3-5-12(20)6-4-11;1-24-16-15(17(28)25(2)18(24)29)26(10-20-16)9-14(27)21-13-4-3-12(22-23-13)11-5-7-19-8-6-11/h2*7-10,15-16H,11-14H2,1-6H3,(H,27,33);4-11,13H,12H2,1-3H3,(H,24,28);4-10,12H,11H2,1-3H3,(H,24,28);4-9,11-12H,10H2,1-3H3;3-8,10H,9H2,1-2H3,(H,22,24,28);3-8,10H,9H2,1-2H3,(H,21,23,27)/t2*16-;;;;;/m10...../s1
InChIKeyYYDBIJASTBLZRJ-YFVAOADISA-N
MW3058.27 g/mol
LogP8.64
Rot. Bonds29

About tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide

tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide (PubChem CID 162047794) has the molecular formula C150H158FN45O26S and a molecular weight of 3058.27 g/mol. Its IUPAC name is tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide.

Molecular Properties

Compound Nametert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide
PubChem CID162047794
Molecular FormulaC150H158FN45O26S
Molecular Weight3058.27 g/mol
Exact Mass3056.21
IUPAC Nametert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide
SMILESCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-c2ccsc2)cc1.COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccccc1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cc(-c2ccncc2)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(F)cc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccncc3)nn2)n(C)c1=O
InChIInChI=1S/2C25H33N7O5.C22H21N5O4.C21H20N6O3.C20H19N5O3S.C19H16FN7O3.C18H16N8O3/c2*1-16-13-30(24(36)37-25(2,3)4)11-12-32(16)18-9-7-17(8-10-18)27-19(33)14-31-15-26-21-20(31)22(34)29(6)23(35)28(21)5;1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-9-10-16(17(11-15)31-3)14-7-5-4-6-8-14;1-13-10-15(14-6-8-22-9-7-14)4-5-16(13)24-17(28)11-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2;1-22(15-6-4-13(5-7-15)14-8-9-29-11-14)16(26)10-25-12-21-18-17(25)19(27)24(3)20(28)23(18)2;1-25-17-16(18(29)26(2)19(25)30)27(10-21-17)9-15(28)22-14-8-7-13(23-24-14)11-3-5-12(20)6-4-11;1-24-16-15(17(28)25(2)18(24)29)26(10-20-16)9-14(27)21-13-4-3-12(22-23-13)11-5-7-19-8-6-11/h2*7-10,15-16H,11-14H2,1-6H3,(H,27,33);4-11,13H,12H2,1-3H3,(H,24,28);4-10,12H,11H2,1-3H3,(H,24,28);4-9,11-12H,10H2,1-3H3;3-8,10H,9H2,1-2H3,(H,22,24,28);3-8,10H,9H2,1-2H3,(H,21,23,27)/t2*16-;;;;;/m10...../s1
InChIKeyYYDBIJASTBLZRJ-YFVAOADISA-N
XLogP8.64
TPSA779.78 Ų
H-Bond Donors6
H-Bond Acceptors63
Rotatable Bonds29
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003058.27
LogP ≤ 58.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1063

Analyze tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide with MolForge

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Related Compounds

1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 159484533
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenylpyrazin-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 158312752
tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 159397193
tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 159854880
N-[2-(1H-benzimidazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2-benzylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1-fluoroethylsulfanyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 160392141
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide
CID 161175481
tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide
CID 161872120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide?
The IUPAC name of tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide (CID 162047794) is tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide.
What is the SMILES notation for tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide?
The canonical SMILES for tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide is CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-c2ccsc2)cc1.COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1-c1ccccc1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cc(-c2ccncc2)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(F)cc3)nn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccncc3)nn2)n(C)c1=O.
What is the InChIKey of tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide?
The InChIKey is YYDBIJASTBLZRJ-YFVAOADISA-N. The full InChI is InChI=1S/2C25H33N7O5.C22H21N5O4.C21H20N6O3.C20H19N5O3S.C19H16FN7O3.C18H16N8O3/c2*1-16-13-30(24(36)37-25(2,3)4)11-12-32(16)18-9-7-17(8-10-18)27-19(33)14-31-15-26-21-20(31)22(34)29(6)23(35)28(21)5;1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-9-10-16(17(11-15)31-3)14-7-5-4-6-8-14;1-13-10-15(14-6-8-22-9-7-14)4-5-16(13)24-17(28)11-27-12-23-19-18(27)20(29)26(3)21(30)25(19)2;1-22(15-6-4-13(5-7-15)14-8-9-29-11-14)16(26)10-25-12-21-18-17(25)19(27)24(3)20(28)23(18)2;1-25-17-16(18(29)26(2)19(25)30)27(10-21-17)9-15(28)22-14-8-7-13(23-24-14)11-3-5-12(20)6-4-11;1-24-16-15(17(28)25(2)18(24)29)26(10-20-16)9-14(27)21-13-4-3-12(22-23-13)11-5-7-19-8-6-11/h2*7-10,15-16H,11-14H2,1-6H3,(H,27,33);4-11,13H,12H2,1-3H3,(H,24,28);4-10,12H,11H2,1-3H3,(H,24,28);4-9,11-12H,10H2,1-3H3;3-8,10H,9H2,1-2H3,(H,22,24,28);3-8,10H,9H2,1-2H3,(H,21,23,27)/t2*16-;;;;;/m10...../s1.
What are the key properties of tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide?
tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide has a molecular weight of 3058.27 g/mol, XLogP of 8.64, 29 rotatable bonds, 6 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxy-4-phenylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-4-pyridin-4-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-thiophen-3-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-pyridin-4-ylpyridazin-3-yl)acetamide is sourced from PubChem (CID 162047794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).