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

C26H23N5O — CID 163290968

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

2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile (PubChem CID 163290968) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile
• PubChem CID: 163290968
• Molecular Formula: C26H23N5O
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.19
• IUPAC Name: 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile
• SMILES: COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(CC#N)c4)cc3n1)CNCC2
• InChI: InChI=1S/C26H23N5O/c1-32-25-14-20-8-10-28-15-22(20)13-24(25)31-26-29-16-21-6-5-19(12-23(21)30-26)18-4-2-3-17(11-18)7-9-27/h2-6,11-14,16,28H,7-8,10,15H2,1H3,(H,29,30,31)
• InChIKey: JJZNAOPYCPOINT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile?

The IUPAC name of 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile (CID 163290968) is 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile.

What is the SMILES notation for 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile?

The canonical SMILES for 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile is COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(CC#N)c4)cc3n1)CNCC2.

What is the InChIKey of 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile?

The InChIKey is JJZNAOPYCPOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-32-25-14-20-8-10-28-15-22(20)13-24(25)31-26-29-16-21-6-5-19(12-23(21)30-26)18-4-2-3-17(11-18)7-9-27/h2-6,11-14,16,28H,7-8,10,15H2,1H3,(H,29,30,31).

What are the key properties of 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile?

2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile has a molecular weight of 421.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile is sourced from PubChem (CID 163290968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).