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

C25H20FN5O — CID 163290807

IUPAC4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cc(C#N)ccc4F)cc3n1)CNCC2
InChIInChI=1S/C25H20FN5O/c1-32-24-11-16-6-7-28-13-19(16)10-23(24)31-25-29-14-18-4-3-17(9-22(18)30-25)20-8-15(12-27)2-5-21(20)26/h2-5,8-11,14,28H,6-7,13H2,1H3,(H,29,30,31)
InChIKeyZKWCMCVFVIMHMN-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.71
Rot. Bonds4

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

4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile (PubChem CID 163290807) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile
PubChem CID163290807
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC Name4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cc(C#N)ccc4F)cc3n1)CNCC2
InChIInChI=1S/C25H20FN5O/c1-32-24-11-16-6-7-28-13-19(16)10-23(24)31-25-29-14-18-4-3-17(9-22(18)30-25)20-8-15(12-27)2-5-21(20)26/h2-5,8-11,14,28H,6-7,13H2,1H3,(H,29,30,31)
InChIKeyZKWCMCVFVIMHMN-UHFFFAOYSA-N
XLogP4.71
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile?
The IUPAC name of 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile (CID 163290807) is 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile is COc1cc2c(cc1Nc1ncc3ccc(-c4cc(C#N)ccc4F)cc3n1)CNCC2.
What is the InChIKey of 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile?
The InChIKey is ZKWCMCVFVIMHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-32-24-11-16-6-7-28-13-19(16)10-23(24)31-25-29-14-18-4-3-17(9-22(18)30-25)20-8-15(12-27)2-5-21(20)26/h2-5,8-11,14,28H,6-7,13H2,1H3,(H,29,30,31).
What are the key properties of 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile?
4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile has a molecular weight of 425.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile is sourced from PubChem (CID 163290807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).