2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol

C18H24N8O3 — CID 57472209

About 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol

2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol (PubChem CID 57472209) has the molecular formula C18H24N8O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol.

Molecular Properties

• Compound Name: 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol
• PubChem CID: 57472209
• Molecular Formula: C18H24N8O3
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.20
• IUPAC Name: 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol
• SMILES: COc1cc(O)c(CNc2nc(NC3CCC(N)CC3)nc3n[nH]nc23)cc1O
• InChI: InChI=1S/C18H24N8O3/c1-29-14-7-12(27)9(6-13(14)28)8-20-16-15-17(25-26-24-15)23-18(22-16)21-11-4-2-10(19)3-5-11/h6-7,10-11,27-28H,2-5,8,19H2,1H3,(H3,20,21,22,23,24,25,26)
• InChIKey: BFCKJTBAUYMSOY-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 167.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol?

The IUPAC name of 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol (CID 57472209) is 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol.

What is the SMILES notation for 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol?

The canonical SMILES for 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol is COc1cc(O)c(CNc2nc(NC3CCC(N)CC3)nc3n[nH]nc23)cc1O.

What is the InChIKey of 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol?

The InChIKey is BFCKJTBAUYMSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3/c1-29-14-7-12(27)9(6-13(14)28)8-20-16-15-17(25-26-24-15)23-18(22-16)21-11-4-2-10(19)3-5-11/h6-7,10-11,27-28H,2-5,8,19H2,1H3,(H3,20,21,22,23,24,25,26).

What are the key properties of 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol?

2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol has a molecular weight of 400.44 g/mol, XLogP of 1.46, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol is sourced from PubChem (CID 57472209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).