3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol

C18H24N8O3 — CID 57472204

About 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol

3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (PubChem CID 57472204) has the molecular formula C18H24N8O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
• PubChem CID: 57472204
• Molecular Formula: C18H24N8O3
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.20
• IUPAC Name: 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
• SMILES: COc1ccc(CNc2nc(NC3CCCCC3N)nc3n[nH]nc23)c(O)c1O
• InChI: InChI=1S/C18H24N8O3/c1-29-12-7-6-9(14(27)15(12)28)8-20-16-13-17(25-26-24-13)23-18(22-16)21-11-5-3-2-4-10(11)19/h6-7,10-11,27-28H,2-5,8,19H2,1H3,(H3,20,21,22,23,24,25,26)
• InChIKey: UWGMXRLSJDRGNU-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?

The IUPAC name of 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (CID 57472204) is 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

What is the SMILES notation for 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?

The canonical SMILES for 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is COc1ccc(CNc2nc(NC3CCCCC3N)nc3n[nH]nc23)c(O)c1O.

What is the InChIKey of 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?

The InChIKey is UWGMXRLSJDRGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3/c1-29-12-7-6-9(14(27)15(12)28)8-20-16-13-17(25-26-24-13)23-18(22-16)21-11-5-3-2-4-10(11)19/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 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?

3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-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 3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 57472204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).