N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide

C24H17N5O — CID 140850723

IUPACN-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cccc(NC(=O)C=C)c2)c2nc(N)ncc2c1
InChIInChI=1S/C24H17N5O/c1-3-22(30)28-18-8-6-7-15(12-18)20-13-16(19-9-4-5-10-21(19)26-2)11-17-14-27-24(25)29-23(17)20/h3-14H,1H2,(H,28,30)(H2,25,27,29)
InChIKeyKUVBONZTNDAPCJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.22
Rot. Bonds4

About N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 140850723) has the molecular formula C24H17N5O and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID140850723
Molecular FormulaC24H17N5O
Molecular Weight391.43 g/mol
Exact Mass391.14
IUPAC NameN-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cccc(NC(=O)C=C)c2)c2nc(N)ncc2c1
InChIInChI=1S/C24H17N5O/c1-3-22(30)28-18-8-6-7-15(12-18)20-13-16(19-9-4-5-10-21(19)26-2)11-17-14-27-24(25)29-23(17)20/h3-14H,1H2,(H,28,30)(H2,25,27,29)
InChIKeyKUVBONZTNDAPCJ-UHFFFAOYSA-N
XLogP5.22
TPSA85.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
CID 134264530
N-[3-[2-amino-6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265414
N-[3-[2-amino-6-(3-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265044
4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 134265085
4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid
CID 146637171
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
N-[3-[2-amino-6-[(3R)-3-fluoro-4-pyridin-2-yloxycyclohexyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 167083040
N-[3-(2-aminoquinazolin-7-yl)phenyl]prop-2-enamide;N-[3-[6-(methylamino)naphthalen-2-yl]phenyl]prop-2-enamide
CID 162526689
N-[3-[2-amino-6-[4-[(4-oxo-1H-pyridin-2-yl)oxy]phenyl]quinazolin-8-yl]phenyl]-2-oxoacetamide
CID 146637162
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 140774294
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-[3-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265846

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide (CID 140850723) is N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide is [C-]#[N+]c1ccccc1-c1cc(-c2cccc(NC(=O)C=C)c2)c2nc(N)ncc2c1.
What is the InChIKey of N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is KUVBONZTNDAPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O/c1-3-22(30)28-18-8-6-7-15(12-18)20-13-16(19-9-4-5-10-21(19)26-2)11-17-14-27-24(25)29-23(17)20/h3-14H,1H2,(H,28,30)(H2,25,27,29).
What are the key properties of N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 391.43 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 140850723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).