7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate

C26H34ClFN4O4 — CID 142853742

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCCC(C)CC1.Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H14ClFN4O2.C11H20O2/c1-8-18-13-12(14(22)20(3)15(23)19(13)2)21(8)7-9-10(16)5-4-6-11(9)17;1-3-13-11(12)10-6-4-5-9(2)7-8-10/h4-6H,7H2,1-3H3;9-10H,3-8H2,1-2H3
InChIKeyUDGLYSBDMXBDNC-UHFFFAOYSA-N
MW521.03 g/mol
LogP4.35
Rot. Bonds4

About 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate

7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate (PubChem CID 142853742) has the molecular formula C26H34ClFN4O4 and a molecular weight of 521.03 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate
PubChem CID142853742
Molecular FormulaC26H34ClFN4O4
Molecular Weight521.03 g/mol
Exact Mass520.23
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCCC(C)CC1.Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H14ClFN4O2.C11H20O2/c1-8-18-13-12(14(22)20(3)15(23)19(13)2)21(8)7-9-10(16)5-4-6-11(9)17;1-3-13-11(12)10-6-4-5-9(2)7-8-10/h4-6H,7H2,1-3H3;9-10H,3-8H2,1-2H3
InChIKeyUDGLYSBDMXBDNC-UHFFFAOYSA-N
XLogP4.35
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.03
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate with MolForge

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 40622651
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
CID 43814404
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
CID 71029713
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
methylcyclopentane;1,3,8-trimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 143302278
ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
CID 73292195
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 3408644
(7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106315

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate (CID 142853742) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate is CCOC(=O)C1CCCC(C)CC1.Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate?
The InChIKey is UDGLYSBDMXBDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O2.C11H20O2/c1-8-18-13-12(14(22)20(3)15(23)19(13)2)21(8)7-9-10(16)5-4-6-11(9)17;1-3-13-11(12)10-6-4-5-9(2)7-8-10/h4-6H,7H2,1-3H3;9-10H,3-8H2,1-2H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate?
7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate has a molecular weight of 521.03 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate is sourced from PubChem (CID 142853742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).