1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one

C29H27FN6O2 — CID 134265121

About 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one

1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 134265121) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 134265121
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C5CC5)ccn4)cc3F)n3c(N)nccc23)C1
• InChI: InChI=1S/C29H27FN6O2/c1-2-4-26(37)35-14-3-5-20(17-35)27-24-11-13-33-29(31)36(24)28(34-27)22-9-8-21(16-23(22)30)38-25-15-19(10-12-32-25)18-6-7-18/h8-13,15-16,18,20H,3,5-7,14,17H2,1H3,(H2,31,33)
• InChIKey: POCGOONHBJVSLL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one (CID 134265121) is 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC(c2nc(-c3ccc(Oc4cc(C5CC5)ccn4)cc3F)n3c(N)nccc23)C1.

What is the InChIKey of 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The InChIKey is POCGOONHBJVSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-2-4-26(37)35-14-3-5-20(17-35)27-24-11-13-33-29(31)36(24)28(34-27)22-9-8-21(16-23(22)30)38-25-15-19(10-12-32-25)18-6-7-18/h8-13,15-16,18,20H,3,5-7,14,17H2,1H3,(H2,31,33).

What are the key properties of 1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?

1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 510.57 g/mol, XLogP of 4.91, 5 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-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134265121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).