N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

C131H148FN37O25S2 — CID 161484025

IUPACN-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESC=S(N)(=O)c1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)NC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)c1ccc(NC(=O)C(C)(C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.Cc1cc(F)cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H19N5O3S.C20H25N5O3.C19H22N6O4.C19H23N5O5.C18H22N6O4S.C18H21N5O3.C16H16FN5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-15-10-6-7-11-16(15)30-14-8-4-3-5-9-14;1-12(2)13-7-9-14(10-8-13)22-18(27)20(3,4)25-11-21-16-15(25)17(26)24(6)19(28)23(16)5;1-11(2)21-17(27)12-7-5-6-8-13(12)22-14(26)9-25-10-20-16-15(25)18(28)24(4)19(29)23(16)3;1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4;1-22-16-15(17(26)23(2)18(22)27)24(11-21-16)10-14(25)20-9-8-12-4-6-13(7-5-12)29(3,19)28;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-9-4-10(17)6-11(5-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h3-11,13H,12H2,1-2H3,(H,23,27);7-12H,1-6H3,(H,22,27);5-8,10-11H,9H2,1-4H3,(H,21,27)(H,22,26);5-6,9,11H,7-8,10H2,1-4H3,(H,20,25);4-7,11H,3,8-10H2,1-2H3,(H2,19,28)(H,20,25);5-8,10-11H,9H2,1-4H3,(H,20,24);4-6,8H,7H2,1-3H3,(H,19,23)
InChIKeyWESXRYUBOHBOKG-UHFFFAOYSA-N
MW2723.99 g/mol
LogP4.63
Rot. Bonds34

About N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 161484025) has the molecular formula C131H148FN37O25S2 and a molecular weight of 2723.99 g/mol. Its IUPAC name is N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID161484025
Molecular FormulaC131H148FN37O25S2
Molecular Weight2723.99 g/mol
Exact Mass2722.09
IUPAC NameN-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESC=S(N)(=O)c1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)NC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)c1ccc(NC(=O)C(C)(C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.Cc1cc(F)cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H19N5O3S.C20H25N5O3.C19H22N6O4.C19H23N5O5.C18H22N6O4S.C18H21N5O3.C16H16FN5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-15-10-6-7-11-16(15)30-14-8-4-3-5-9-14;1-12(2)13-7-9-14(10-8-13)22-18(27)20(3,4)25-11-21-16-15(25)17(26)24(6)19(28)23(16)5;1-11(2)21-17(27)12-7-5-6-8-13(12)22-14(26)9-25-10-20-16-15(25)18(28)24(4)19(29)23(16)3;1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4;1-22-16-15(17(26)23(2)18(22)27)24(11-21-16)10-14(25)20-9-8-12-4-6-13(7-5-12)29(3,19)28;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-9-4-10(17)6-11(5-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h3-11,13H,12H2,1-2H3,(H,23,27);7-12H,1-6H3,(H,22,27);5-8,10-11H,9H2,1-4H3,(H,21,27)(H,22,26);5-6,9,11H,7-8,10H2,1-4H3,(H,20,25);4-7,11H,3,8-10H2,1-2H3,(H2,19,28)(H,20,25);5-8,10-11H,9H2,1-4H3,(H,20,24);4-6,8H,7H2,1-3H3,(H,19,23)
InChIKeyWESXRYUBOHBOKG-UHFFFAOYSA-N
XLogP4.63
TPSA727.09 Ų
H-Bond Donors9
H-Bond Acceptors54
Rotatable Bonds34
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002723.99
LogP ≤ 54.63
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

N-[2-[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 123905444
N-(2-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-methylsulfanylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2-methylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[pyrrolidin-1-yl(thiophen-2-yl)methyl]acetamide
CID 157249588
N-[2-[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide)
CID 158316355
N-[2-[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(4-cyclopentylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-propan-2-ylphenyl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 158405193
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate
CID 161172188
N-(2-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[furan-2-yl(pyrrolidin-1-yl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-methylsulfanylphenyl)carbamoyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2-methylphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[pyrrolidin-1-yl(thiophen-2-yl)methyl]acetamide
CID 161626699

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 161484025) is N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is C=S(N)(=O)c1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)NC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CC(C)c1ccc(NC(=O)C(C)(C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.Cc1cc(F)cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O.
What is the InChIKey of N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is WESXRYUBOHBOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S.C20H25N5O3.C19H22N6O4.C19H23N5O5.C18H22N6O4S.C18H21N5O3.C16H16FN5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-15-10-6-7-11-16(15)30-14-8-4-3-5-9-14;1-12(2)13-7-9-14(10-8-13)22-18(27)20(3,4)25-11-21-16-15(25)17(26)24(6)19(28)23(16)5;1-11(2)21-17(27)12-7-5-6-8-13(12)22-14(26)9-25-10-20-16-15(25)18(28)24(4)19(29)23(16)3;1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-8-7-12-5-6-13(28-3)14(9-12)29-4;1-22-16-15(17(26)23(2)18(22)27)24(11-21-16)10-14(25)20-9-8-12-4-6-13(7-5-12)29(3,19)28;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;1-9-4-10(17)6-11(5-9)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h3-11,13H,12H2,1-2H3,(H,23,27);7-12H,1-6H3,(H,22,27);5-8,10-11H,9H2,1-4H3,(H,21,27)(H,22,26);5-6,9,11H,7-8,10H2,1-4H3,(H,20,25);4-7,11H,3,8-10H2,1-2H3,(H2,19,28)(H,20,25);5-8,10-11H,9H2,1-4H3,(H,20,24);4-6,8H,7H2,1-3H3,(H,19,23).
What are the key properties of N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 2723.99 g/mol, XLogP of 4.63, 34 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-propan-2-ylbenzamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-fluoro-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-propan-2-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 161484025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).