3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol

C26H28N8O2 — CID 130431148

About 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol

3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol (PubChem CID 130431148) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol
• PubChem CID: 130431148
• Molecular Formula: C26H28N8O2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.23
• IUPAC Name: 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol
• SMILES: Nc1cc(C(CCNCc2cccc(CO)c2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
• InChI: InChI=1S/C26H28N8O2/c27-24-11-23(25-26(30-24)32-33-31-25)22(7-8-28-12-17-3-1-5-19(9-17)16-35)20-13-29-34(15-20)14-18-4-2-6-21(36)10-18/h1-6,9-11,13,15,22,28,35-36H,7-8,12,14,16H2,(H3,27,30,31,32,33)
• InChIKey: CVXKJMKLBARSHB-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 150.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol?

The IUPAC name of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol (CID 130431148) is 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol.

What is the SMILES notation for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol?

The canonical SMILES for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol is Nc1cc(C(CCNCc2cccc(CO)c2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1.

What is the InChIKey of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol?

The InChIKey is CVXKJMKLBARSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c27-24-11-23(25-26(30-24)32-33-31-25)22(7-8-28-12-17-3-1-5-19(9-17)16-35)20-13-29-34(15-20)14-18-4-2-6-21(36)10-18/h1-6,9-11,13,15,22,28,35-36H,7-8,12,14,16H2,(H3,27,30,31,32,33).

What are the key properties of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol?

3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol has a molecular weight of 484.56 g/mol, XLogP of 2.69, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[3-(hydroxymethyl)phenyl]methylamino]propyl]pyrazol-1-yl]methyl]phenol is sourced from PubChem (CID 130431148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).