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

C26H29BrN6O2 — CID 143441684

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

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane (PubChem CID 143441684) has the molecular formula C26H29BrN6O2 and a molecular weight of 537.46 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-(furan-2-yl)prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane
• PubChem CID: 143441684
• Molecular Formula: C26H29BrN6O2
• Molecular Weight: 537.46 g/mol
• Exact Mass: 536.15
• IUPAC Name: (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane
• SMILES: CC.O=C(/C=C/c1ccco1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C24H23BrN6O2.C2H6/c25-20-15-28-31-22(27-14-17-4-1-9-26-13-17)12-21(29-24(20)31)18-5-2-10-30(16-18)23(32)8-7-19-6-3-11-33-19;1-2/h1,3-4,6-9,11-13,15,18,27H,2,5,10,14,16H2;1-2H3/b8-7+
• InChIKey: LPBSVAROEMPNLK-USRGLUTNSA-N
• XLogP: 5.54
• TPSA: 88.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(furan-2-yl)prop-2-en-1-one;ethane?

The IUPAC name of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane (CID 143441684) is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane.

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-(furan-2-yl)prop-2-en-1-one;ethane?

The canonical SMILES for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane is CC.O=C(/C=C/c1ccco1)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-(furan-2-yl)prop-2-en-1-one;ethane?

The InChIKey is LPBSVAROEMPNLK-USRGLUTNSA-N. The full InChI is InChI=1S/C24H23BrN6O2.C2H6/c25-20-15-28-31-22(27-14-17-4-1-9-26-13-17)12-21(29-24(20)31)18-5-2-10-30(16-18)23(32)8-7-19-6-3-11-33-19;1-2/h1,3-4,6-9,11-13,15,18,27H,2,5,10,14,16H2;1-2H3/b8-7+;.

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-(furan-2-yl)prop-2-en-1-one;ethane?

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane has a molecular weight of 537.46 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(furan-2-yl)prop-2-en-1-one;ethane is sourced from PubChem (CID 143441684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).