5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile

C29H22FN9O4 — CID 166849939

About 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile

5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile (PubChem CID 166849939) has the molecular formula C29H22FN9O4 and a molecular weight of 579.55 g/mol. Its IUPAC name is 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile
• PubChem CID: 166849939
• Molecular Formula: C29H22FN9O4
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.18
• IUPAC Name: 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile
• SMILES: C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C#N)cn6)n5)cc4F)ncnc3cc2OC)C1
• InChI: InChI=1S/C29H22FN9O4/c1-3-28(40)38-14-19(15-38)42-25-9-20-23(10-24(25)41-2)34-16-35-29(20)36-22-5-4-18(8-21(22)30)43-27-6-7-39(37-27)26-13-32-17(11-31)12-33-26/h3-10,12-13,16,19H,1,14-15H2,2H3,(H,34,35,36)
• InChIKey: QLSYGXXTLWTNEN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 153.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile?

The IUPAC name of 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile (CID 166849939) is 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile is C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C#N)cn6)n5)cc4F)ncnc3cc2OC)C1.

What is the InChIKey of 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile?

The InChIKey is QLSYGXXTLWTNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN9O4/c1-3-28(40)38-14-19(15-38)42-25-9-20-23(10-24(25)41-2)34-16-35-29(20)36-22-5-4-18(8-21(22)30)43-27-6-7-39(37-27)26-13-32-17(11-31)12-33-26/h3-10,12-13,16,19H,1,14-15H2,2H3,(H,34,35,36).

What are the key properties of 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile?

5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile has a molecular weight of 579.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 166849939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).