2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol

C23H37N7O3 — CID 68645129

About 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol

2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol (PubChem CID 68645129) has the molecular formula C23H37N7O3 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol
• PubChem CID: 68645129
• Molecular Formula: C23H37N7O3
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.30
• IUPAC Name: 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol
• SMILES: COc1cccc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2N(C(C)C)NN3C(C)C)c1O
• InChI: InChI=1S/C23H37N7O3/c1-13(2)17(12-31)25-23-26-21(24-11-16-9-8-10-18(33-7)20(16)32)19-22(27-23)30(15(5)6)28-29(19)14(3)4/h8-10,13-15,17,28,31-32H,11-12H2,1-7H3,(H2,24,25,26,27)/t17-/m0/s1
• InChIKey: VWVXYAVMLJXOBS-KRWDZBQOSA-N
• XLogP: 3.09
• TPSA: 118.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol?

The IUPAC name of 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol (CID 68645129) is 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol.

What is the SMILES notation for 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol?

The canonical SMILES for 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol is COc1cccc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2N(C(C)C)NN3C(C)C)c1O.

What is the InChIKey of 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol?

The InChIKey is VWVXYAVMLJXOBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H37N7O3/c1-13(2)17(12-31)25-23-26-21(24-11-16-9-8-10-18(33-7)20(16)32)19-22(27-23)30(15(5)6)28-29(19)14(3)4/h8-10,13-15,17,28,31-32H,11-12H2,1-7H3,(H2,24,25,26,27)/t17-/m0/s1.

What are the key properties of 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol?

2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol has a molecular weight of 459.60 g/mol, XLogP of 3.09, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 68645129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).