2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol

C25H26FN9O2 — CID 169265890

About 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol

2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol (PubChem CID 169265890) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol
• PubChem CID: 169265890
• Molecular Formula: C25H26FN9O2
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol
• SMILES: OCCN1CC(n2cc(Nc3ncc(F)c(-c4ccc5nc(N6CC7CC(C6)O7)ncc5c4)n3)cn2)C1
• InChI: InChI=1S/C25H26FN9O2/c26-21-9-27-24(30-17-8-29-35(10-17)18-11-33(12-18)3-4-36)32-23(21)15-1-2-22-16(5-15)7-28-25(31-22)34-13-19-6-20(14-34)37-19/h1-2,5,7-10,18-20,36H,3-4,6,11-14H2,(H,27,30,32)
• InChIKey: BNWWKNRWKVPJPO-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol?

The IUPAC name of 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol (CID 169265890) is 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol.

What is the SMILES notation for 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol?

The canonical SMILES for 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol is OCCN1CC(n2cc(Nc3ncc(F)c(-c4ccc5nc(N6CC7CC(C6)O7)ncc5c4)n3)cn2)C1.

What is the InChIKey of 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol?

The InChIKey is BNWWKNRWKVPJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O2/c26-21-9-27-24(30-17-8-29-35(10-17)18-11-33(12-18)3-4-36)32-23(21)15-1-2-22-16(5-15)7-28-25(31-22)34-13-19-6-20(14-34)37-19/h1-2,5,7-10,18-20,36H,3-4,6,11-14H2,(H,27,30,32).

What are the key properties of 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol?

2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol has a molecular weight of 503.54 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol is sourced from PubChem (CID 169265890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).