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

C21H18N6O4 — CID 154610140

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

5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid (PubChem CID 154610140) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid
• PubChem CID: 154610140
• Molecular Formula: C21H18N6O4
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.14
• IUPAC Name: 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OC3CCCC3)c2)cn1
• InChI: InChI=1S/C21H18N6O4/c28-20-17-19(26-27-25-17)23-18(24-20)14-7-5-11(9-16(14)31-13-3-1-2-4-13)12-6-8-15(21(29)30)22-10-12/h5-10,13H,1-4H2,(H,29,30)(H2,23,24,25,26,27,28)
• InChIKey: VXZPSLYWESNUBF-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid (CID 154610140) is 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OC3CCCC3)c2)cn1.

What is the InChIKey of 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid?

The InChIKey is VXZPSLYWESNUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c28-20-17-19(26-27-25-17)23-18(24-20)14-7-5-11(9-16(14)31-13-3-1-2-4-13)12-6-8-15(21(29)30)22-10-12/h5-10,13H,1-4H2,(H,29,30)(H2,23,24,25,26,27,28).

What are the key properties of 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid?

5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 418.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 154610140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).