N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C26H28N8OS2 — CID 70832263

About N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 70832263) has the molecular formula C26H28N8OS2 and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 70832263
• Molecular Formula: C26H28N8OS2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: c1cc(-c2cnn(CCSc3nccs3)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2c1
• InChI: InChI=1S/C26H28N8OS2/c1-2-12-32(11-1)13-15-35-22-8-6-21(7-9-22)29-25-30-24-5-3-4-23(34(24)31-25)20-18-28-33(19-20)14-17-37-26-27-10-16-36-26/h3-10,16,18-19H,1-2,11-15,17H2,(H,29,31)
• InChIKey: FAGDNAAALISIGD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 70832263) is N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

What is the SMILES notation for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The canonical SMILES for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is c1cc(-c2cnn(CCSc3nccs3)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2c1.

What is the InChIKey of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The InChIKey is FAGDNAAALISIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS2/c1-2-12-32(11-1)13-15-35-22-8-6-21(7-9-22)29-25-30-24-5-3-4-23(34(24)31-25)20-18-28-33(19-20)14-17-37-26-27-10-16-36-26/h3-10,16,18-19H,1-2,11-15,17H2,(H,29,31).

What are the key properties of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 532.70 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 70832263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).