N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide

C51H50F2N16O10S — CID 123780591

IUPACN-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(C(C)(F)F)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O
InChIInChI=1S/C22H21N5O4.C17H17F2N5O3.C12H12N6O3S/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15;1-17(18,19)10-5-4-6-11(7-10)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(14)2;1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-11,14H,12-13H2,1-2H3,(H,24,28);4-7,9H,8H2,1-3H3,(H,21,25);3-4,6H,5H2,1-2H3,(H,13,15,19)
InChIKeyBMNPPVQDEFMWJR-UHFFFAOYSA-N
MW1117.13 g/mol
LogP2.36
Rot. Bonds13

About N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide

N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 123780591) has the molecular formula C51H50F2N16O10S and a molecular weight of 1117.13 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID123780591
Molecular FormulaC51H50F2N16O10S
Molecular Weight1117.13 g/mol
Exact Mass1116.36
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(C(C)(F)F)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O
InChIInChI=1S/C22H21N5O4.C17H17F2N5O3.C12H12N6O3S/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15;1-17(18,19)10-5-4-6-11(7-10)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(14)2;1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-11,14H,12-13H2,1-2H3,(H,24,28);4-7,9H,8H2,1-3H3,(H,21,25);3-4,6H,5H2,1-2H3,(H,13,15,19)
InChIKeyBMNPPVQDEFMWJR-UHFFFAOYSA-N
XLogP2.36
TPSA294.88 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.13
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

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-(4-methylphenyl)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-[4-(1,3-thiazol-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 157865791
N-(2-chlorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]methanimine oxide;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 157940427
N-[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 159747666
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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 160217339
N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]methanimine oxide;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 161509064
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-2-carboxamide;N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide;N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-[(2S)-1-methoxypropan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 162197497
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 123387858
N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 157734853
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 123780591) is N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(C(C)(F)F)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is BMNPPVQDEFMWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4.C17H17F2N5O3.C12H12N6O3S/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15;1-17(18,19)10-5-4-6-11(7-10)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(14)2;1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-11,14H,12-13H2,1-2H3,(H,24,28);4-7,9H,8H2,1-3H3,(H,21,25);3-4,6H,5H2,1-2H3,(H,13,15,19).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 1117.13 g/mol, XLogP of 2.36, 13 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 123780591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).