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

C25H23FN6O2 — CID 167082927

About 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-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]prop-2-en-1-one (PubChem CID 167082927) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 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]prop-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]prop-2-en-1-one
• PubChem CID: 167082927
• Molecular Formula: C25H23FN6O2
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.19
• IUPAC Name: 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4F)cc3)n3c(NC)nccc23)C1
• InChI: InChI=1S/C25H23FN6O2/c1-3-21(33)31-14-11-17(15-31)22-20-10-13-29-25(27-2)32(20)23(30-22)16-6-8-18(9-7-16)34-24-19(26)5-4-12-28-24/h3-10,12-13,17H,1,11,14-15H2,2H3,(H,27,29)
• InChIKey: NXYIRLKQZUDZQJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	4.27
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]prop-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]prop-2-en-1-one (CID 167082927) is 1-[3-[3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]-5-(methylamino)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-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]prop-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]prop-2-en-1-one is C=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]prop-2-en-1-one?

The InChIKey is NXYIRLKQZUDZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-3-21(33)31-14-11-17(15-31)22-20-10-13-29-25(27-2)32(20)23(30-22)16-6-8-18(9-7-16)34-24-19(26)5-4-12-28-24/h3-10,12-13,17H,1,11,14-15H2,2H3,(H,27,29).

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]prop-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]prop-2-en-1-one has a molecular weight of 458.50 g/mol, XLogP of 4.27, 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]prop-2-en-1-one is sourced from PubChem (CID 167082927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).