N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

C35H38F2N10O7 — CID 161059602

IUPACN-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OC(C)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C18H21N5O3.C17H17F2N5O4/c1-11(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;1-17(18,19)28-11-6-4-10(5-7-11)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(14)2/h5-8,10-11H,9H2,1-4H3,(H,20,24);4-7,9H,8H2,1-3H3,(H,21,25)
InChIKeyUDFLOGMSLZYLKC-UHFFFAOYSA-N
MW748.75 g/mol
LogP2.26
Rot. Bonds9

About N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 161059602) has the molecular formula C35H38F2N10O7 and a molecular weight of 748.75 g/mol. Its IUPAC name is N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID161059602
Molecular FormulaC35H38F2N10O7
Molecular Weight748.75 g/mol
Exact Mass748.29
IUPAC NameN-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OC(C)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C18H21N5O3.C17H17F2N5O4/c1-11(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;1-17(18,19)28-11-6-4-10(5-7-11)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(14)2/h5-8,10-11H,9H2,1-4H3,(H,20,24);4-7,9H,8H2,1-3H3,(H,21,25)
InChIKeyUDFLOGMSLZYLKC-UHFFFAOYSA-N
XLogP2.26
TPSA191.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.75
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 45277178
N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 52920522
1-[4-[7-(3-Fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea
CID 56683419
2,7-dimethyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71761816
1-Benzyl-3-(4-methoxyphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 631549
N-(4-methylpyridin-3-yl)-8-(2-(2,2,2-trifluoroethoxy)phenyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 162763705
9-(4-methoxyphenyl)-1,7-dimethyl-3-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 663525
9-(4-methoxyphenyl)-1-methyl-3-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 664178
1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 665609
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2991940

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 161059602) is N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OC(C)(F)F)cc2)n(C)c1=O.
What is the InChIKey of N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is UDFLOGMSLZYLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.C17H17F2N5O4/c1-11(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;1-17(18,19)28-11-6-4-10(5-7-11)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(14)2/h5-8,10-11H,9H2,1-4H3,(H,20,24);4-7,9H,8H2,1-3H3,(H,21,25).
What are the key properties of N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 748.75 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 161059602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).