3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile

C20H16FN7O2 — CID 5329034

IUPAC3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile
SMILESCOc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OCCn1ccnn1
InChIInChI=1S/C20H16FN7O2/c1-29-18-9-14-17(10-19(18)30-7-6-28-5-4-25-27-28)23-12-24-20(14)26-16-3-2-13(11-22)8-15(16)21/h2-5,8-10,12H,6-7H2,1H3,(H,23,24,26)
InChIKeyUGVYZLLHULWGLZ-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.06
Rot. Bonds7

About 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile

3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile (PubChem CID 5329034) has the molecular formula C20H16FN7O2 and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile
PubChem CID5329034
Molecular FormulaC20H16FN7O2
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile
SMILESCOc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OCCn1ccnn1
InChIInChI=1S/C20H16FN7O2/c1-29-18-9-14-17(10-19(18)30-7-6-28-5-4-25-27-28)23-12-24-20(14)26-16-3-2-13(11-22)8-15(16)21/h2-5,8-10,12H,6-7H2,1H3,(H,23,24,26)
InChIKeyUGVYZLLHULWGLZ-UHFFFAOYSA-N
XLogP3.06
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile (CID 5329034) is 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile is COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OCCn1ccnn1.
What is the InChIKey of 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile?
The InChIKey is UGVYZLLHULWGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O2/c1-29-18-9-14-17(10-19(18)30-7-6-28-5-4-25-27-28)23-12-24-20(14)26-16-3-2-13(11-22)8-15(16)21/h2-5,8-10,12H,6-7H2,1H3,(H,23,24,26).
What are the key properties of 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile?
3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile has a molecular weight of 405.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-yl]amino]benzonitrile is sourced from PubChem (CID 5329034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).