2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one

C21H29N5OS — CID 135486073

IUPAC2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one
SMILESCCc1cc(CNc2nc3ncn(CCCCCSC)c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H29N5OS/c1-4-17-12-16(9-8-15(17)2)13-22-21-24-19-18(20(27)25-21)26(14-23-19)10-6-5-7-11-28-3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,22,24,25,27)
InChIKeyIVISWYWOTUURNZ-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.14
Rot. Bonds10

About 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one

2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one (PubChem CID 135486073) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one
PubChem CID135486073
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one
SMILESCCc1cc(CNc2nc3ncn(CCCCCSC)c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H29N5OS/c1-4-17-12-16(9-8-15(17)2)13-22-21-24-19-18(20(27)25-21)26(14-23-19)10-6-5-7-11-28-3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,22,24,25,27)
InChIKeyIVISWYWOTUURNZ-UHFFFAOYSA-N
XLogP4.14
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
CID 135522314
5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-hydroxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546608
5-[2-(3-ethyl-4-methylanilino)-6-oxo-1H-purin-7-yl]pentyl acetate
CID 135841320
5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135486059
2-[(3,4-dichlorophenyl)methylamino]-7-(2-methoxyethyl)-1H-purin-6-one
CID 135841333
6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one
CID 10237857
2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one
CID 166307290
5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606746
7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one
CID 163777070
2-[(3,4-dimethylphenyl)methylamino]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136741055
2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one
CID 167966256
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one?
The IUPAC name of 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one (CID 135486073) is 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one.
What is the SMILES notation for 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one?
The canonical SMILES for 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one is CCc1cc(CNc2nc3ncn(CCCCCSC)c3c(=O)[nH]2)ccc1C.
What is the InChIKey of 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one?
The InChIKey is IVISWYWOTUURNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-4-17-12-16(9-8-15(17)2)13-22-21-24-19-18(20(27)25-21)26(14-23-19)10-6-5-7-11-28-3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,22,24,25,27).
What are the key properties of 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one?
2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one has a molecular weight of 399.56 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-1H-purin-6-one is sourced from PubChem (CID 135486073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).