2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C20H15F2N5O3 — CID 22577527

IUPAC2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(F)ccc4F)nc32)cc1
InChIInChI=1S/C20H15F2N5O3/c1-2-30-12-6-4-11(5-7-12)27-19-16(25-20(27)29)15(17(23)28)24-18(26-19)13-9-10(21)3-8-14(13)22/h3-9H,2H2,1H3,(H2,23,28)(H,25,29)
InChIKeyVDPXCRDLTDWWSW-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.55
Rot. Bonds5

About 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 22577527) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID22577527
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(F)ccc4F)nc32)cc1
InChIInChI=1S/C20H15F2N5O3/c1-2-30-12-6-4-11(5-7-12)27-19-16(25-20(27)29)15(17(23)28)24-18(26-19)13-9-10(21)3-8-14(13)22/h3-9H,2H2,1H3,(H2,23,28)(H,25,29)
InChIKeyVDPXCRDLTDWWSW-UHFFFAOYSA-N
XLogP2.55
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[4-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66899873
compound 5a (PMID: 27536893)
CID 7196946
2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7422842
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
methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate
CID 52920523
1-[4-[7-(3-Fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea
CID 56683419
8-{4-[1-(4-Fluorophenyl)-5-oxo-pyrrolidin-3-ylmethoxy]phenyl}-1,3-dipropyl-3,7-dihydropurine-2,6-dione
CID 57988776
8-[4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894103
8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894143
2,7-dimethyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71761816
2-(2,6-Difluorophenyl)-4-(4-methoxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118348149

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 22577527) is 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(F)ccc4F)nc32)cc1.
What is the InChIKey of 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is VDPXCRDLTDWWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-2-30-12-6-4-11(5-7-12)27-19-16(25-20(27)29)15(17(23)28)24-18(26-19)13-9-10(21)3-8-14(13)22/h3-9H,2H2,1H3,(H2,23,28)(H,25,29).
What are the key properties of 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 411.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 22577527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).