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

C25H21FN6O2 — CID 134264843

IUPAC1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4F)cc3)n3c(N)nccc23)C1
InChIInChI=1S/C25H21FN6O2/c1-2-4-21(33)31-14-11-17(15-31)22-20-10-13-29-25(27)32(20)23(30-22)16-6-8-18(9-7-16)34-24-19(26)5-3-12-28-24/h3,5-10,12-13,17H,11,14-15H2,1H3,(H2,27,29)
InChIKeyCQFLLEUZSBQEGC-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.64
Rot. Bonds4

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

1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 134264843) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID134264843
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4F)cc3)n3c(N)nccc23)C1
InChIInChI=1S/C25H21FN6O2/c1-2-4-21(33)31-14-11-17(15-31)22-20-10-13-29-25(27)32(20)23(30-22)16-6-8-18(9-7-16)34-24-19(26)5-3-12-28-24/h3,5-10,12-13,17H,11,14-15H2,1H3,(H2,27,29)
InChIKeyCQFLLEUZSBQEGC-UHFFFAOYSA-N
XLogP3.64
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 134264843) is 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4F)cc3)n3c(N)nccc23)C1.
What is the InChIKey of 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is CQFLLEUZSBQEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-2-4-21(33)31-14-11-17(15-31)22-20-10-13-29-25(27)32(20)23(30-22)16-6-8-18(9-7-16)34-24-19(26)5-3-12-28-24/h3,5-10,12-13,17H,11,14-15H2,1H3,(H2,27,29).
What are the key properties of 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 456.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-amino-3-[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134264843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).