5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate

C21H27N5O3 — CID 135841320

IUPAC5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate
SMILESCCc1cc(Nc2nc3ncn(CCCCCOC(C)=O)c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H27N5O3/c1-4-16-12-17(9-8-14(16)2)23-21-24-19-18(20(28)25-21)26(13-22-19)10-6-5-7-11-29-15(3)27/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,23,24,25,28)
InChIKeyWMBBPPVFFWFNNX-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.47
Rot. Bonds9

About 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate

5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate (PubChem CID 135841320) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate.

Molecular Properties

Compound Name5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate
PubChem CID135841320
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate
SMILESCCc1cc(Nc2nc3ncn(CCCCCOC(C)=O)c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H27N5O3/c1-4-16-12-17(9-8-14(16)2)23-21-24-19-18(20(28)25-21)26(13-22-19)10-6-5-7-11-29-15(3)27/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,23,24,25,28)
InChIKeyWMBBPPVFFWFNNX-UHFFFAOYSA-N
XLogP3.47
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one
CID 135486073
2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
CID 135522314
5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135841332
2-(6-oxo-1H-purin-7-yl)ethyl acetate
CID 135418514
5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135486059
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
1-cyclopropyl-7-[4-[5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-9-yl]pentyl]piperazin-1-yl]-6-fluoro-4-hydroxy-4H-1,8-naphthyridine-3-carboxylic acid
CID 137280253
2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate
CID 139421285
2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one
CID 135841333
2-anilino-9-(4-methoxybutyl)-1H-purin-6-one
CID 135495101
5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546608
7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one
CID 135540601

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate?
The IUPAC name of 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate (CID 135841320) is 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate.
What is the SMILES notation for 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate?
The canonical SMILES for 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate is CCc1cc(Nc2nc3ncn(CCCCCOC(C)=O)c3c(=O)[nH]2)ccc1C.
What is the InChIKey of 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate?
The InChIKey is WMBBPPVFFWFNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-16-12-17(9-8-14(16)2)23-21-24-19-18(20(28)25-21)26(13-22-19)10-6-5-7-11-29-15(3)27/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate?
5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate has a molecular weight of 397.48 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate is sourced from PubChem (CID 135841320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).