(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C26H25BrN6O — CID 21065363

About (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 21065363) has the molecular formula C26H25BrN6O and a molecular weight of 517.43 g/mol. Its IUPAC name is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 21065363
• Molecular Formula: C26H25BrN6O
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.13
• IUPAC Name: (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C26H25BrN6O/c27-22-17-30-33-24(29-16-20-8-4-12-28-15-20)14-23(31-26(22)33)21-9-5-13-32(18-21)25(34)11-10-19-6-2-1-3-7-19/h1-4,6-8,10-12,14-15,17,21,29H,5,9,13,16,18H2/b11-10+
• InChIKey: IZGZJOMRIUAFNK-ZHACJKMWSA-N
• XLogP: 4.92
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 21065363) is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

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

The canonical SMILES for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.

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

The InChIKey is IZGZJOMRIUAFNK-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H25BrN6O/c27-22-17-30-33-24(29-16-20-8-4-12-28-15-20)14-23(31-26(22)33)21-9-5-13-32(18-21)25(34)11-10-19-6-2-1-3-7-19/h1-4,6-8,10-12,14-15,17,21,29H,5,9,13,16,18H2/b11-10+.

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

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 517.43 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 21065363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).