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

C21H33N7O4 — CID 68645654

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

2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol (PubChem CID 68645654) has the molecular formula C21H33N7O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol.

Molecular Properties

• Compound Name: 2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol
• PubChem CID: 68645654
• Molecular Formula: C21H33N7O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.26
• IUPAC Name: 2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol
• SMILES: COc1cc(O)c(CNc2nc(NCC(C)O)nc3c2N(C(C)C)NN3C(C)C)c(O)c1
• InChI: InChI=1S/C21H33N7O4/c1-11(2)27-18-19(22-10-15-16(30)7-14(32-6)8-17(15)31)24-21(23-9-13(5)29)25-20(18)28(26-27)12(3)4/h7-8,11-13,26,29-31H,9-10H2,1-6H3,(H2,22,23,24,25)
• InChIKey: QKYLBCQYPLCQLZ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 138.27 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	447.54
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol (CID 68645654) is 2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol.

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

The canonical SMILES for 2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol is COc1cc(O)c(CNc2nc(NCC(C)O)nc3c2N(C(C)C)NN3C(C)C)c(O)c1.

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

The InChIKey is QKYLBCQYPLCQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O4/c1-11(2)27-18-19(22-10-15-16(30)7-14(32-6)8-17(15)31)24-21(23-9-13(5)29)25-20(18)28(26-27)12(3)4/h7-8,11-13,26,29-31H,9-10H2,1-6H3,(H2,22,23,24,25).

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

2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol has a molecular weight of 447.54 g/mol, XLogP of 2.16, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-(2-hydroxypropylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,3-diol is sourced from PubChem (CID 68645654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).