8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one

C26H30FN5O4 — CID 154934713

IUPAC8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one
SMILESCCN1c2nc(-c3ccc(OC4CCC4)nc3)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C26H30FN5O4/c1-2-30-24-22(25(34)31(26(30)35)13-4-14-33)32(16-17-7-10-19(27)11-8-17)23(29-24)18-9-12-21(28-15-18)36-20-5-3-6-20/h7-12,15,20,26,33,35H,2-6,13-14,16H2,1H3
InChIKeyZUKHXQHEPNTOMT-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.00
Rot. Bonds9

About 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one

8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one (PubChem CID 154934713) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one.

Molecular Properties

Compound Name8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one
PubChem CID154934713
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one
SMILESCCN1c2nc(-c3ccc(OC4CCC4)nc3)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C26H30FN5O4/c1-2-30-24-22(25(34)31(26(30)35)13-4-14-33)32(16-17-7-10-19(27)11-8-17)23(29-24)18-9-12-21(28-15-18)36-20-5-3-6-20/h7-12,15,20,26,33,35H,2-6,13-14,16H2,1H3
InChIKeyZUKHXQHEPNTOMT-UHFFFAOYSA-N
XLogP3.00
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one with MolForge

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Related Compounds

N-(3-((5-cyano-6-methylpyridin-2-yl)oxy)-2,2,4,4-tetramethylcyclobutyl)imidazo(1,2-a)pyrimidine-3-carboxamide
CID 56643473
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
8-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 76325371
3-(Cyclopropylmethyl)-8-methoxy-1-[(3-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137635053
1-Benzyl-8-methoxy-3-propylpurino[7,8-a]pyridine-2,4-dione
CID 11035880
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
2-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-pyridin-2-yloxy]-N-(4-iodo-phenyl)-acetamide
CID 10175278
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 52935300
8-[6-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]pyridin-3-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894029
6-(5-methyl-pyridin-2-yl)-2-phenoxymethyl-7,8-dihydro-6H-imidazo[1,2-c]pyrimidin-5-one
CID 68290315
6-(5-Fluoro-4-methyl-2-pyridinyl)-2-(phenoxymethyl)-7,8-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 68308473
8-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]pyridin-3-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69029783

Frequently Asked Questions

What is the IUPAC name of 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one?
The IUPAC name of 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one (CID 154934713) is 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one.
What is the SMILES notation for 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one?
The canonical SMILES for 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one is CCN1c2nc(-c3ccc(OC4CCC4)nc3)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O.
What is the InChIKey of 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one?
The InChIKey is ZUKHXQHEPNTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-2-30-24-22(25(34)31(26(30)35)13-4-14-33)32(16-17-7-10-19(27)11-8-17)23(29-24)18-9-12-21(28-15-18)36-20-5-3-6-20/h7-12,15,20,26,33,35H,2-6,13-14,16H2,1H3.
What are the key properties of 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one?
8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one has a molecular weight of 495.56 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-2H-purin-6-one is sourced from PubChem (CID 154934713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).