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

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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).