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

C23H22N6O4 — CID 154610075

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

2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]anilino]acetic acid (PubChem CID 154610075) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]anilino]acetic acid
• PubChem CID: 154610075
• Molecular Formula: C23H22N6O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.17
• IUPAC Name: 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]anilino]acetic acid
• SMILES: O=C(O)CNc1cccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OC3CCCC3)c2)c1
• InChI: InChI=1S/C23H22N6O4/c30-19(31)12-24-15-5-3-4-13(10-15)14-8-9-17(18(11-14)33-16-6-1-2-7-16)21-25-22-20(23(32)26-21)27-29-28-22/h3-5,8-11,16,24H,1-2,6-7,12H2,(H,30,31)(H2,25,26,27,28,29,32)
• InChIKey: NGAHVLKICFBYAY-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 145.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]anilino]acetic acid?

The IUPAC name of 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]anilino]acetic acid (CID 154610075) is 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]anilino]acetic acid.

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

The canonical SMILES for 2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]anilino]acetic acid is O=C(O)CNc1cccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OC3CCCC3)c2)c1.

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

The InChIKey is NGAHVLKICFBYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c30-19(31)12-24-15-5-3-4-13(10-15)14-8-9-17(18(11-14)33-16-6-1-2-7-16)21-25-22-20(23(32)26-21)27-29-28-22/h3-5,8-11,16,24H,1-2,6-7,12H2,(H,30,31)(H2,25,26,27,28,29,32).

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

2-[3-[3-cyclopentyloxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]anilino]acetic acid has a molecular weight of 446.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 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]anilino]acetic acid is sourced from PubChem (CID 154610075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).