[2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate

C18H23N7O3 — CID 68645975

About [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate

[2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate (PubChem CID 68645975) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
• PubChem CID: 68645975
• Molecular Formula: C18H23N7O3
• Molecular Weight: 385.43 g/mol
• Exact Mass: 385.19
• IUPAC Name: [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1CNc1nc(NC(CO)C(C)C)nc2n[nH]nc12
• InChI: InChI=1S/C18H23N7O3/c1-10(2)13(9-26)20-18-21-16(15-17(22-18)24-25-23-15)19-8-12-6-4-5-7-14(12)28-11(3)27/h4-7,10,13,26H,8-9H2,1-3H3,(H3,19,20,21,22,23,24,25)
• InChIKey: ZCCQJTBVRBNRIK-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.43
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?

The IUPAC name of [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate (CID 68645975) is [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate.

What is the SMILES notation for [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?

The canonical SMILES for [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate is CC(=O)Oc1ccccc1CNc1nc(NC(CO)C(C)C)nc2n[nH]nc12.

What is the InChIKey of [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?

The InChIKey is ZCCQJTBVRBNRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-10(2)13(9-26)20-18-21-16(15-17(22-18)24-25-23-15)19-8-12-6-4-5-7-14(12)28-11(3)27/h4-7,10,13,26H,8-9H2,1-3H3,(H3,19,20,21,22,23,24,25).

What are the key properties of [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?

[2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate has a molecular weight of 385.43 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 68645975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).