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

C26H23BrN6O2 — CID 21067250

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

1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 21067250) has the molecular formula C26H23BrN6O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 21067250
• Molecular Formula: C26H23BrN6O2
• Molecular Weight: 531.41 g/mol
• Exact Mass: 530.11
• IUPAC Name: 1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1cc2ccccc2o1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C26H23BrN6O2/c27-20-15-30-33-24(29-14-17-5-3-9-28-13-17)12-21(31-25(20)33)19-7-4-10-32(16-19)26(34)23-11-18-6-1-2-8-22(18)35-23/h1-3,5-6,8-9,11-13,15,19,29H,4,7,10,14,16H2
• InChIKey: KGKMNEHCMXVTBG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 88.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 21067250) is 1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for 1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is O=C(c1cc2ccccc2o1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.

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

The InChIKey is KGKMNEHCMXVTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O2/c27-20-15-30-33-24(29-14-17-5-3-9-28-13-17)12-21(31-25(20)33)19-7-4-10-32(16-19)26(34)23-11-18-6-1-2-8-22(18)35-23/h1-3,5-6,8-9,11-13,15,19,29H,4,7,10,14,16H2.

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

1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 531.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 21067250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).