4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol

C23H24BrN5O3 — CID 142871464

About 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol

4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol (PubChem CID 142871464) has the molecular formula C23H24BrN5O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol
• PubChem CID: 142871464
• Molecular Formula: C23H24BrN5O3
• Molecular Weight: 498.38 g/mol
• Exact Mass: 497.11
• IUPAC Name: 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol
• SMILES: CN(CCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12)Cc1ccc(O)cc1O
• InChI: InChI=1S/C23H24BrN5O3/c1-28(14-15-7-8-16(30)11-21(15)32)10-4-9-25-22-12-19(17-5-2-3-6-20(17)31)27-23-18(24)13-26-29(22)23/h2-3,5-8,11-13,25,30-32H,4,9-10,14H2,1H3
• InChIKey: DAWBTHFJEQHSDR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 106.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.38
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol?

The IUPAC name of 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol (CID 142871464) is 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol.

What is the SMILES notation for 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol?

The canonical SMILES for 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol is CN(CCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12)Cc1ccc(O)cc1O.

What is the InChIKey of 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol?

The InChIKey is DAWBTHFJEQHSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O3/c1-28(14-15-7-8-16(30)11-21(15)32)10-4-9-25-22-12-19(17-5-2-3-6-20(17)31)27-23-18(24)13-26-29(22)23/h2-3,5-8,11-13,25,30-32H,4,9-10,14H2,1H3.

What are the key properties of 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol?

4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol has a molecular weight of 498.38 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 142871464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).