2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile

C35H36F2N6O2S — CID 171070332

About 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile

2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile (PubChem CID 171070332) has the molecular formula C35H36F2N6O2S and a molecular weight of 642.78 g/mol. Its IUPAC name is 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile
• PubChem CID: 171070332
• Molecular Formula: C35H36F2N6O2S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.26
• IUPAC Name: 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile
• SMILES: N#Cc1c(NSN2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(C4CCC5(CCNCC5)CC4)cc3)c(=O)c2c1
• InChI: InChI=1S/C35H36F2N6O2S/c36-25-11-18-42(21-25)46-41-32-8-6-30(37)33(29(32)20-38)45-27-5-7-31-28(19-27)34(44)43(22-40-31)26-3-1-23(2-4-26)24-9-12-35(13-10-24)14-16-39-17-15-35/h1-8,19,22,24-25,39,41H,9-18,21H2
• InChIKey: SXRXSCCHUUAAKT-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 95.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The IUPAC name of 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile (CID 171070332) is 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile.

What is the SMILES notation for 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The canonical SMILES for 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile is N#Cc1c(NSN2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(C4CCC5(CCNCC5)CC4)cc3)c(=O)c2c1.

What is the InChIKey of 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

The InChIKey is SXRXSCCHUUAAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O2S/c36-25-11-18-42(21-25)46-41-32-8-6-30(37)33(29(32)20-38)45-27-5-7-31-28(19-27)34(44)43(22-40-31)26-3-1-23(2-4-26)24-9-12-35(13-10-24)14-16-39-17-15-35/h1-8,19,22,24-25,39,41H,9-18,21H2.

What are the key properties of 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile?

2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile has a molecular weight of 642.78 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile is sourced from PubChem (CID 171070332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).