4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile

C29H24N6O — CID 90291011

IUPAC4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile
SMILESCc1cc(-c2cccc3nc([C@H](C)Nc4cc(N)ccc4C#N)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C29H24N6O/c1-18-15-20(13-14-32-18)24-9-6-10-25-27(24)29(36)35(23-7-4-3-5-8-23)28(34-25)19(2)33-26-16-22(31)12-11-21(26)17-30/h3-16,19,33H,31H2,1-2H3/t19-/m0/s1
InChIKeyHHKKCYSCFXHKMT-IBGZPJMESA-N
MW472.55 g/mol
LogP5.38
Rot. Bonds5

About 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile

4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile (PubChem CID 90291011) has the molecular formula C29H24N6O and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile
PubChem CID90291011
Molecular FormulaC29H24N6O
Molecular Weight472.55 g/mol
Exact Mass472.20
IUPAC Name4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile
SMILESCc1cc(-c2cccc3nc([C@H](C)Nc4cc(N)ccc4C#N)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C29H24N6O/c1-18-15-20(13-14-32-18)24-9-6-10-25-27(24)29(36)35(23-7-4-3-5-8-23)28(34-25)19(2)33-26-16-22(31)12-11-21(26)17-30/h3-16,19,33H,31H2,1-2H3/t19-/m0/s1
InChIKeyHHKKCYSCFXHKMT-IBGZPJMESA-N
XLogP5.38
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-[1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 71269931
2-amino-4-[[(1S)-1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71269930
N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
CID 118493878
2-amino-4-[1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 118493738
2-amino-4-[1-[5-(3-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493644
2-amino-N-(2-hydroxyethyl)-4-[1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carboxamide
CID 144954583
2-amino-4-[1-[5-(4-chlorophenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493967
2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71274094
2-amino-4-[[(1S)-1-[5-(4-methoxyphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118493653
2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494147
2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493678
2-amino-4-[1-[3-(3-fluorophenyl)-5-(2-methylpyrimidin-5-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493957

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile?
The IUPAC name of 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile (CID 90291011) is 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile is Cc1cc(-c2cccc3nc([C@H](C)Nc4cc(N)ccc4C#N)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile?
The InChIKey is HHKKCYSCFXHKMT-IBGZPJMESA-N. The full InChI is InChI=1S/C29H24N6O/c1-18-15-20(13-14-32-18)24-9-6-10-25-27(24)29(36)35(23-7-4-3-5-8-23)28(34-25)19(2)33-26-16-22(31)12-11-21(26)17-30/h3-16,19,33H,31H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile?
4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile has a molecular weight of 472.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 90291011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).