2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid

C25H25N5O5 — CID 166880304

IUPAC2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OC3CCCC3)c2)c1)C(=O)O
InChIInChI=1S/C25H25N5O5/c1-25(2,24(32)33)35-17-9-5-6-14(12-17)15-10-11-18(19(13-15)34-16-7-3-4-8-16)21-26-22-20(23(31)27-21)28-30-29-22/h5-6,9-13,16H,3-4,7-8H2,1-2H3,(H,32,33)(H2,26,27,28,29,30,31)
InChIKeyLIRWPPGOLPVRDA-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.94
Rot. Bonds7

About 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid

2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166880304) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid
PubChem CID166880304
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OC3CCCC3)c2)c1)C(=O)O
InChIInChI=1S/C25H25N5O5/c1-25(2,24(32)33)35-17-9-5-6-14(12-17)15-10-11-18(19(13-15)34-16-7-3-4-8-16)21-26-22-20(23(31)27-21)28-30-29-22/h5-6,9-13,16H,3-4,7-8H2,1-2H3,(H,32,33)(H2,26,27,28,29,30,31)
InChIKeyLIRWPPGOLPVRDA-UHFFFAOYSA-N
XLogP3.94
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid (CID 166880304) is 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OC3CCCC3)c2)c1)C(=O)O.
What is the InChIKey of 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is LIRWPPGOLPVRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-25(2,24(32)33)35-17-9-5-6-14(12-17)15-10-11-18(19(13-15)34-16-7-3-4-8-16)21-26-22-20(23(31)27-21)28-30-29-22/h5-6,9-13,16H,3-4,7-8H2,1-2H3,(H,32,33)(H2,26,27,28,29,30,31).
What are the key properties of 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid?
2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 475.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166880304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).