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

C24H24BrN5O5S — CID 145499769

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

4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol (PubChem CID 145499769) has the molecular formula C24H24BrN5O5S and a molecular weight of 574.46 g/mol. Its IUPAC name is 4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol
• PubChem CID: 145499769
• Molecular Formula: C24H24BrN5O5S
• Molecular Weight: 574.46 g/mol
• Exact Mass: 573.07
• IUPAC Name: 4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol
• SMILES: O=S(=O)(c1ccc(O)c(O)c1)N1CCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C24H24BrN5O5S/c25-18-14-27-30-23(12-19(28-24(18)30)17-3-1-2-4-20(17)31)26-13-15-7-9-29(10-8-15)36(34,35)16-5-6-21(32)22(33)11-16/h1-6,11-12,14-15,26,31-33H,7-10,13H2
• InChIKey: WNNBLCNJEVCJKW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 140.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol (CID 145499769) is 4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol.

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

The canonical SMILES for 4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol is O=S(=O)(c1ccc(O)c(O)c1)N1CCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1.

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

The InChIKey is WNNBLCNJEVCJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O5S/c25-18-14-27-30-23(12-19(28-24(18)30)17-3-1-2-4-20(17)31)26-13-15-7-9-29(10-8-15)36(34,35)16-5-6-21(32)22(33)11-16/h1-6,11-12,14-15,26,31-33H,7-10,13H2.

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

4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol has a molecular weight of 574.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol is sourced from PubChem (CID 145499769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).