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

C21H34N8O3 — CID 68646161

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

3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (PubChem CID 68646161) has the molecular formula C21H34N8O3 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
• PubChem CID: 68646161
• Molecular Formula: C21H34N8O3
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.28
• IUPAC Name: 3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
• SMILES: COc1ccc(CNc2nc(NCC(C)N)nc3c2N(C(C)C)NN3C(C)C)c(O)c1O
• InChI: InChI=1S/C21H34N8O3/c1-11(2)28-16-19(23-10-14-7-8-15(32-6)18(31)17(14)30)25-21(24-9-13(5)22)26-20(16)29(27-28)12(3)4/h7-8,11-13,27,30-31H,9-10,22H2,1-6H3,(H2,23,24,25,26)
• InChIKey: PNXJKLMDMMYFLS-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 144.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (CID 68646161) is 3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

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

The canonical SMILES for 3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is COc1ccc(CNc2nc(NCC(C)N)nc3c2N(C(C)C)NN3C(C)C)c(O)c1O.

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

The InChIKey is PNXJKLMDMMYFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O3/c1-11(2)28-16-19(23-10-14-7-8-15(32-6)18(31)17(14)30)25-21(24-9-13(5)22)26-20(16)29(27-28)12(3)4/h7-8,11-13,27,30-31H,9-10,22H2,1-6H3,(H2,23,24,25,26).

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

3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol has a molecular weight of 446.56 g/mol, XLogP of 2.13, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-(2-aminopropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 68646161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).