4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile

C27H22N6 — CID 121439595

IUPAC4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESC/C(=C/C#N)c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1
InChIInChI=1S/C27H22N6/c1-16(11-12-28)20-13-17(2)24(18(3)14-20)22-5-4-6-23-25(22)32-27(33-26(23)30)31-21-9-7-19(15-29)8-10-21/h4-11,13-14H,1-3H3,(H3,30,31,32,33)/b16-11-
InChIKeyDWPSHKNCOCYXSD-WJDWOHSUSA-N
MW430.52 g/mol
LogP6.04
Rot. Bonds4

About 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile

4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile (PubChem CID 121439595) has the molecular formula C27H22N6 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
PubChem CID121439595
Molecular FormulaC27H22N6
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
SMILESC/C(=C/C#N)c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1
InChIInChI=1S/C27H22N6/c1-16(11-12-28)20-13-17(2)24(18(3)14-20)22-5-4-6-23-25(22)32-27(33-26(23)30)31-21-9-7-19(15-29)8-10-21/h4-11,13-14H,1-3H3,(H3,30,31,32,33)/b16-11-
InChIKeyDWPSHKNCOCYXSD-WJDWOHSUSA-N
XLogP6.04
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile (CID 121439595) is 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile is C/C(=C/C#N)c1cc(C)c(-c2cccc3c(N)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1.
What is the InChIKey of 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
The InChIKey is DWPSHKNCOCYXSD-WJDWOHSUSA-N. The full InChI is InChI=1S/C27H22N6/c1-16(11-12-28)20-13-17(2)24(18(3)14-20)22-5-4-6-23-25(22)32-27(33-26(23)30)31-21-9-7-19(15-29)8-10-21/h4-11,13-14H,1-3H3,(H3,30,31,32,33)/b16-11-.
What are the key properties of 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile?
4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile has a molecular weight of 430.52 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-8-[4-[(Z)-1-cyanoprop-1-en-2-yl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 121439595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).