(2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one

C25H17BrFN5O3S — CID 140897153

About (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one

(2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one (PubChem CID 140897153) has the molecular formula C25H17BrFN5O3S and a molecular weight of 566.41 g/mol. Its IUPAC name is (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one
• PubChem CID: 140897153
• Molecular Formula: C25H17BrFN5O3S
• Molecular Weight: 566.41 g/mol
• Exact Mass: 565.02
• IUPAC Name: (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one
• SMILES: O=C1/C(=C/c2cc(OCc3cnc(NCc4ccccn4)nc3)c(O)c(F)c2Br)Sc2ncccc21
• InChI: InChI=1S/C25H17BrFN5O3S/c26-20-15(9-19-22(33)17-5-3-7-29-24(17)36-19)8-18(23(34)21(20)27)35-13-14-10-30-25(31-11-14)32-12-16-4-1-2-6-28-16/h1-11,34H,12-13H2,(H,30,31,32)/b19-9-
• InChIKey: KKODXJPWGUKQDE-OCKHKDLRSA-N
• XLogP: 5.39
• TPSA: 110.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.41
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one?

The IUPAC name of (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one (CID 140897153) is (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one.

What is the SMILES notation for (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one?

The canonical SMILES for (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one is O=C1/C(=C/c2cc(OCc3cnc(NCc4ccccn4)nc3)c(O)c(F)c2Br)Sc2ncccc21.

What is the InChIKey of (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one?

The InChIKey is KKODXJPWGUKQDE-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H17BrFN5O3S/c26-20-15(9-19-22(33)17-5-3-7-29-24(17)36-19)8-18(23(34)21(20)27)35-13-14-10-30-25(31-11-14)32-12-16-4-1-2-6-28-16/h1-11,34H,12-13H2,(H,30,31,32)/b19-9-.

What are the key properties of (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one?

(2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one has a molecular weight of 566.41 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one is sourced from PubChem (CID 140897153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).