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-(trifluoromethoxy)phenyl]phenyl]acetamide

C44H39F3N10O8 — CID 144748655

IUPAC2-(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-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCOc1cccc(-c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)n(C)c1=O
InChIInChI=1S/C22H18F3N5O4.C22H21N5O4/c1-28-19-18(20(32)29(2)21(28)33)30(12-26-19)11-17(31)27-15-7-3-13(4-8-15)14-5-9-16(10-6-14)34-22(23,24)25;1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-16-9-7-14(8-10-16)15-5-4-6-17(11-15)31-3/h3-10,12H,11H2,1-2H3,(H,27,31);4-11,13H,12H2,1-3H3,(H,24,28)
InChIKeyRNNFIVNENVGMKI-UHFFFAOYSA-N
MW892.85 g/mol
LogP4.39
Rot. Bonds10

About 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-(trifluoromethoxy)phenyl]phenyl]acetamide

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-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 144748655) has the molecular formula C44H39F3N10O8 and a molecular weight of 892.85 g/mol. Its IUPAC name is 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-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(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-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID144748655
Molecular FormulaC44H39F3N10O8
Molecular Weight892.85 g/mol
Exact Mass892.29
IUPAC Name2-(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-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCOc1cccc(-c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)n(C)c1=O
InChIInChI=1S/C22H18F3N5O4.C22H21N5O4/c1-28-19-18(20(32)29(2)21(28)33)30(12-26-19)11-17(31)27-15-7-3-13(4-8-15)14-5-9-16(10-6-14)34-22(23,24)25;1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-16-9-7-14(8-10-16)15-5-4-6-17(11-15)31-3/h3-10,12H,11H2,1-2H3,(H,27,31);4-11,13H,12H2,1-3H3,(H,24,28)
InChIKeyRNNFIVNENVGMKI-UHFFFAOYSA-N
XLogP4.39
TPSA200.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.85
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Related Compounds

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 3976160
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
CID 57397748
7-[3-[4-[(4-Methoxyphenyl)-phenylmethyl]piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 44352578
7-[(3-Methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione
CID 1288387
2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 117859225
2,7-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 129908758
N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]-2-ethyl-7-fluoro-imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
CID 163201843
N-[[2-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]-2,7-dimethyl-imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
CID 163201936
2-ethyl-7-fluoro-N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
CID 163202152
N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]-2,7-dimethyl-imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
CID 163202195
6-fluoro-N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]-2-methyl-imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
CID 163202228
N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]phenyl]methyl]-2,7-dimethyl-imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
CID 163202393

Frequently Asked Questions

What is the IUPAC name of 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-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 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-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 144748655) is 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-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 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-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 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-(trifluoromethoxy)phenyl]phenyl]acetamide is COc1cccc(-c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)n(C)c1=O.
What is the InChIKey of 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-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is RNNFIVNENVGMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4.C22H21N5O4/c1-28-19-18(20(32)29(2)21(28)33)30(12-26-19)11-17(31)27-15-7-3-13(4-8-15)14-5-9-16(10-6-14)34-22(23,24)25;1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-16-9-7-14(8-10-16)15-5-4-6-17(11-15)31-3/h3-10,12H,11H2,1-2H3,(H,27,31);4-11,13H,12H2,1-3H3,(H,24,28).
What are the key properties of 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-(trifluoromethoxy)phenyl]phenyl]acetamide?
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-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 892.85 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 144748655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).