3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile

C24H24FN5O2 — CID 5329040

IUPAC3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile
SMILESCOc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OC/C=C/CN1CCCC1
InChIInChI=1S/C24H24FN5O2/c1-31-22-13-18-21(14-23(22)32-11-5-4-10-30-8-2-3-9-30)27-16-28-24(18)29-20-7-6-17(15-26)12-19(20)25/h4-7,12-14,16H,2-3,8-11H2,1H3,(H,27,28,29)/b5-4+
InChIKeyDIZVEEIWWJAIEW-SNAWJCMRSA-N
MW433.49 g/mol
LogP4.42
Rot. Bonds8

About 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile

3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile (PubChem CID 5329040) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile
PubChem CID5329040
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile
SMILESCOc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OC/C=C/CN1CCCC1
InChIInChI=1S/C24H24FN5O2/c1-31-22-13-18-21(14-23(22)32-11-5-4-10-30-8-2-3-9-30)27-16-28-24(18)29-20-7-6-17(15-26)12-19(20)25/h4-7,12-14,16H,2-3,8-11H2,1H3,(H,27,28,29)/b5-4+
InChIKeyDIZVEEIWWJAIEW-SNAWJCMRSA-N
XLogP4.42
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile (CID 5329040) is 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile is COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.
What is the InChIKey of 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile?
The InChIKey is DIZVEEIWWJAIEW-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-31-22-13-18-21(14-23(22)32-11-5-4-10-30-8-2-3-9-30)27-16-28-24(18)29-20-7-6-17(15-26)12-19(20)25/h4-7,12-14,16H,2-3,8-11H2,1H3,(H,27,28,29)/b5-4+.
What are the key properties of 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile?
3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile has a molecular weight of 433.49 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-yl]amino]benzonitrile is sourced from PubChem (CID 5329040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).