methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate

C25H25BrN6O4S — CID 21067332

About methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 21067332) has the molecular formula C25H25BrN6O4S and a molecular weight of 585.48 g/mol. Its IUPAC name is methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate
• PubChem CID: 21067332
• Molecular Formula: C25H25BrN6O4S
• Molecular Weight: 585.48 g/mol
• Exact Mass: 584.08
• IUPAC Name: methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C25H25BrN6O4S/c1-36-25(33)19-8-2-3-9-22(19)37(34,35)31-11-5-7-18(16-31)21-12-23(28-14-17-6-4-10-27-13-17)32-24(30-21)20(26)15-29-32/h2-4,6,8-10,12-13,15,18,28H,5,7,11,14,16H2,1H3
• InChIKey: JSNXKUNUAKZYOJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate?

The IUPAC name of methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate (CID 21067332) is methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate.

What is the SMILES notation for methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate?

The canonical SMILES for methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.

What is the InChIKey of methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate?

The InChIKey is JSNXKUNUAKZYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O4S/c1-36-25(33)19-8-2-3-9-22(19)37(34,35)31-11-5-7-18(16-31)21-12-23(28-14-17-6-4-10-27-13-17)32-24(30-21)20(26)15-29-32/h2-4,6,8-10,12-13,15,18,28H,5,7,11,14,16H2,1H3.

What are the key properties of methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate?

methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 585.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 21067332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).