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

C25H26BrN5O3 — CID 142870457

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

4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol (PubChem CID 142870457) has the molecular formula C25H26BrN5O3 and a molecular weight of 524.42 g/mol. Its IUPAC name is 4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol
• PubChem CID: 142870457
• Molecular Formula: C25H26BrN5O3
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.12
• IUPAC Name: 4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol
• SMILES: Oc1ccc(CN2CCCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)C2)cc1O
• InChI: InChI=1S/C25H26BrN5O3/c26-19-13-28-31-24(11-20(29-25(19)31)18-5-1-2-6-21(18)32)27-12-17-4-3-9-30(15-17)14-16-7-8-22(33)23(34)10-16/h1-2,5-8,10-11,13,17,27,32-34H,3-4,9,12,14-15H2
• InChIKey: YQVPJKKRCARULQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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]methyl]piperidin-1-yl]methyl]benzene-1,2-diol?

The IUPAC name of 4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol (CID 142870457) is 4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol.

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

The canonical SMILES for 4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol is Oc1ccc(CN2CCCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)C2)cc1O.

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

The InChIKey is YQVPJKKRCARULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O3/c26-19-13-28-31-24(11-20(29-25(19)31)18-5-1-2-6-21(18)32)27-12-17-4-3-9-30(15-17)14-16-7-8-22(33)23(34)10-16/h1-2,5-8,10-11,13,17,27,32-34H,3-4,9,12,14-15H2.

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

4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 524.42 g/mol, XLogP of 4.60, 6 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]methyl]piperidin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 142870457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).