N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide

C21H21N5O6 — CID 91947869

IUPACN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
SMILESCOc1cccc(OCc2ccc(C(=O)NCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)o2)c1
InChIInChI=1S/C21H21N5O6/c1-25-18-17(20(28)26(2)21(25)29)23-16(24-18)10-22-19(27)15-8-7-14(32-15)11-31-13-6-4-5-12(9-13)30-3/h4-9H,10-11H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyBQEHEPFXVRMYFS-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.07
Rot. Bonds7

About N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide

N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide (PubChem CID 91947869) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
PubChem CID91947869
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC NameN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
SMILESCOc1cccc(OCc2ccc(C(=O)NCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)o2)c1
InChIInChI=1S/C21H21N5O6/c1-25-18-17(20(28)26(2)21(25)29)23-16(24-18)10-22-19(27)15-8-7-14(32-15)11-31-13-6-4-5-12(9-13)30-3/h4-9H,10-11H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyBQEHEPFXVRMYFS-UHFFFAOYSA-N
XLogP1.07
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 91947875
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345
N-[2-(4-bromopyrazol-1-yl)ethyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19282730
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide
CID 91947926
N-[(2-ethylpyrazol-3-yl)methyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19294616
5-[(3-chlorophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19292519
5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide
CID 91947883
methyl 4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748102
N-[(2-methoxyphenyl)methyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 31491727
N-[[5-[(3-methoxyphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62454887
5-[(3,5-dimethoxyphenoxy)methyl]furan-2-carbohydrazide
CID 63570670
N-[(3,4-dimethoxyphenyl)methyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 35523266

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide (CID 91947869) is N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide is COc1cccc(OCc2ccc(C(=O)NCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)o2)c1.
What is the InChIKey of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide?
The InChIKey is BQEHEPFXVRMYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-25-18-17(20(28)26(2)21(25)29)23-16(24-18)10-22-19(27)15-8-7-14(32-15)11-31-13-6-4-5-12(9-13)30-3/h4-9H,10-11H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide?
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 91947869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).