1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one

C26H25FN6O2 — CID 134276208

About 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one

1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 134276208) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 134276208
• Molecular Formula: C26H25FN6O2
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.20
• IUPAC Name: 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: CC=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4F)cc3)n3c(NC)nccc23)C1
• InChI: InChI=1S/C26H25FN6O2/c1-3-5-22(34)32-15-12-18(16-32)23-21-11-14-30-26(28-2)33(21)24(31-23)17-7-9-19(10-8-17)35-25-20(27)6-4-13-29-25/h3-11,13-14,18H,12,15-16H2,1-2H3,(H,28,30)
• InChIKey: XWFDLEZTPWIFJO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	4.66
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 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one (CID 134276208) is 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4F)cc3)n3c(NC)nccc23)C1.

What is the InChIKey of 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is XWFDLEZTPWIFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-3-5-22(34)32-15-12-18(16-32)23-21-11-14-30-26(28-2)33(21)24(31-23)17-7-9-19(10-8-17)35-25-20(27)6-4-13-29-25/h3-11,13-14,18H,12,15-16H2,1-2H3,(H,28,30).

What are the key properties of 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one?

1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 472.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 134276208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).