2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid

C26H31N9O4 — CID 169161642

About 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid

2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid (PubChem CID 169161642) has the molecular formula C26H31N9O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid
• PubChem CID: 169161642
• Molecular Formula: C26H31N9O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid
• SMILES: Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1cn(CCCCOCC(=O)O)nn1
• InChI: InChI=1S/C26H31N9O4/c1-17-12-19(13-28-24(17)21-15-34(33-32-21)10-4-5-11-39-16-23(36)37)30-26(38)31-20-14-27-22-8-9-29-35(22)25(20)18-6-2-3-7-18/h8-9,12-15,18H,2-7,10-11,16H2,1H3,(H,36,37)(H2,30,31,38)
• InChIKey: RAWAYQWKEVWCSO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 161.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid?

The IUPAC name of 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid (CID 169161642) is 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid.

What is the SMILES notation for 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid?

The canonical SMILES for 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1cn(CCCCOCC(=O)O)nn1.

What is the InChIKey of 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid?

The InChIKey is RAWAYQWKEVWCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4/c1-17-12-19(13-28-24(17)21-15-34(33-32-21)10-4-5-11-39-16-23(36)37)30-26(38)31-20-14-27-22-8-9-29-35(22)25(20)18-6-2-3-7-18/h8-9,12-15,18H,2-7,10-11,16H2,1H3,(H,36,37)(H2,30,31,38).

What are the key properties of 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid?

2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid has a molecular weight of 533.59 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]triazol-1-yl]butoxy]acetic acid is sourced from PubChem (CID 169161642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).