4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile

C27H20N6 — CID 10159642

IUPAC4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cnccc2Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C27H20N6/c28-16-19-10-12-20(13-11-19)17-30-25-18-29-15-14-24(25)32-27-22-8-4-5-9-23(22)31-26(33-27)21-6-2-1-3-7-21/h1-15,18,30H,17H2,(H,29,31,32,33)
InChIKeyVDGGIFRDQALSLD-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.92
Rot. Bonds6

About 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile

4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile (PubChem CID 10159642) has the molecular formula C27H20N6 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile
PubChem CID10159642
Molecular FormulaC27H20N6
Molecular Weight428.50 g/mol
Exact Mass428.17
IUPAC Name4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cnccc2Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C27H20N6/c28-16-19-10-12-20(13-11-19)17-30-25-18-29-15-14-24(25)32-27-22-8-4-5-9-23(22)31-26(33-27)21-6-2-1-3-7-21/h1-15,18,30H,17H2,(H,29,31,32,33)
InChIKeyVDGGIFRDQALSLD-UHFFFAOYSA-N
XLogP5.92
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile (CID 10159642) is 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile is N#Cc1ccc(CNc2cnccc2Nc2nc(-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile?
The InChIKey is VDGGIFRDQALSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6/c28-16-19-10-12-20(13-11-19)17-30-25-18-29-15-14-24(25)32-27-22-8-4-5-9-23(22)31-26(33-27)21-6-2-1-3-7-21/h1-15,18,30H,17H2,(H,29,31,32,33).
What are the key properties of 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile?
4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile has a molecular weight of 428.50 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(2-phenylquinazolin-4-yl)amino]-3-pyridinyl]amino]methyl]benzonitrile is sourced from PubChem (CID 10159642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).