2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile

C28H26F2N8O2S — CID 171069741

About 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile

2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile (PubChem CID 171069741) has the molecular formula C28H26F2N8O2S and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile
• PubChem CID: 171069741
• Molecular Formula: C28H26F2N8O2S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.19
• IUPAC Name: 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile
• SMILES: N#Cc1c(NSN2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccn(C4CC5(CNC5)C4)n3)c(=O)c2c1
• InChI: InChI=1S/C28H26F2N8O2S/c29-17-5-7-36(13-17)41-35-24-4-2-22(30)26(21(24)12-31)40-19-1-3-23-20(9-19)27(39)37(16-33-23)25-6-8-38(34-25)18-10-28(11-18)14-32-15-28/h1-4,6,8-9,16-18,32,35H,5,7,10-11,13-15H2
• InChIKey: WVVJBGXTNNAVGN-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 113.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The IUPAC name of 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile (CID 171069741) is 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile.

What is the SMILES notation for 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The canonical SMILES for 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile is N#Cc1c(NSN2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccn(C4CC5(CNC5)C4)n3)c(=O)c2c1.

What is the InChIKey of 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The InChIKey is WVVJBGXTNNAVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O2S/c29-17-5-7-36(13-17)41-35-24-4-2-22(30)26(21(24)12-31)40-19-1-3-23-20(9-19)27(39)37(16-33-23)25-6-8-38(34-25)18-10-28(11-18)14-32-15-28/h1-4,6,8-9,16-18,32,35H,5,7,10-11,13-15H2.

What are the key properties of 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile has a molecular weight of 576.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile is sourced from PubChem (CID 171069741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).