2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile

C25H17N5 — CID 91864650

IUPAC2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4cncc5ccccc45)cc23)cc1
InChIInChI=1S/C25H17N5/c26-12-11-17-5-8-20(9-6-17)30-25-22-13-18(7-10-24(22)28-16-29-25)23-15-27-14-19-3-1-2-4-21(19)23/h1-10,13-16H,11H2,(H,28,29,30)
InChIKeyGBEIPTCMHPLAQL-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.65
Rot. Bonds4

About 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile

2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile (PubChem CID 91864650) has the molecular formula C25H17N5 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile
PubChem CID91864650
Molecular FormulaC25H17N5
Molecular Weight387.45 g/mol
Exact Mass387.15
IUPAC Name2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4cncc5ccccc45)cc23)cc1
InChIInChI=1S/C25H17N5/c26-12-11-17-5-8-20(9-6-17)30-25-22-13-18(7-10-24(22)28-16-29-25)23-15-27-14-19-3-1-2-4-21(19)23/h1-10,13-16H,11H2,(H,28,29,30)
InChIKeyGBEIPTCMHPLAQL-UHFFFAOYSA-N
XLogP5.65
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile (CID 91864650) is 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile is N#CCc1ccc(Nc2ncnc3ccc(-c4cncc5ccccc45)cc23)cc1.
What is the InChIKey of 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile?
The InChIKey is GBEIPTCMHPLAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5/c26-12-11-17-5-8-20(9-6-17)30-25-22-13-18(7-10-24(22)28-16-29-25)23-15-27-14-19-3-1-2-4-21(19)23/h1-10,13-16H,11H2,(H,28,29,30).
What are the key properties of 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile?
2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile has a molecular weight of 387.45 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 91864650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).