1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one

C26H24N6O3 — CID 134264680

About 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 134264680) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 134264680
• Molecular Formula: C26H24N6O3
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.19
• IUPAC Name: 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccn4)c(OC)c3)n3c(N)nccc23)C1
• InChI: InChI=1S/C26H24N6O3/c1-3-6-23(33)31-14-11-18(16-31)24-19-10-13-29-26(27)32(19)25(30-24)17-8-9-20(21(15-17)34-2)35-22-7-4-5-12-28-22/h4-5,7-10,12-13,15,18H,11,14,16H2,1-2H3,(H2,27,29)
• InChIKey: YUNDSRIIBDGUTO-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 107.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 134264680) is 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)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-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccn4)c(OC)c3)n3c(N)nccc23)C1.

What is the InChIKey of 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is YUNDSRIIBDGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-3-6-23(33)31-14-11-18(16-31)24-19-10-13-29-26(27)32(19)25(30-24)17-8-9-20(21(15-17)34-2)35-22-7-4-5-12-28-22/h4-5,7-10,12-13,15,18H,11,14,16H2,1-2H3,(H2,27,29).

What are the key properties of 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 468.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134264680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).