3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile

C21H14FN5 — CID 71274658

IUPAC3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3ccc(C#N)cc3F)cc12
InChIInChI=1S/C21H14FN5/c1-24-21-17-10-14(16-6-4-13(11-23)9-18(16)22)5-7-19(17)26-20(27-21)15-3-2-8-25-12-15/h2-10,12H,1H3,(H,24,26,27)
InChIKeyJTAIDGDQQOATJK-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.41
Rot. Bonds3

About 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile

3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile (PubChem CID 71274658) has the molecular formula C21H14FN5 and a molecular weight of 355.38 g/mol. Its IUPAC name is 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
PubChem CID71274658
Molecular FormulaC21H14FN5
Molecular Weight355.38 g/mol
Exact Mass355.12
IUPAC Name3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3ccc(C#N)cc3F)cc12
InChIInChI=1S/C21H14FN5/c1-24-21-17-10-14(16-6-4-13(11-23)9-18(16)22)5-7-19(17)26-20(27-21)15-3-2-8-25-12-15/h2-10,12H,1H3,(H,24,26,27)
InChIKeyJTAIDGDQQOATJK-UHFFFAOYSA-N
XLogP4.41
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile (CID 71274658) is 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile is CNc1nc(-c2cccnc2)nc2ccc(-c3ccc(C#N)cc3F)cc12.
What is the InChIKey of 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
The InChIKey is JTAIDGDQQOATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5/c1-24-21-17-10-14(16-6-4-13(11-23)9-18(16)22)5-7-19(17)26-20(27-21)15-3-2-8-25-12-15/h2-10,12H,1H3,(H,24,26,27).
What are the key properties of 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile?
3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile has a molecular weight of 355.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]benzonitrile is sourced from PubChem (CID 71274658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).