N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide

C27H24N4O2 — CID 163491081

IUPACN-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide
SMILESCC#CC(=O)N(CC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1
InChIInChI=1S/C27H24N4O2/c1-4-8-25(33)31(5-2)22-11-7-10-21(16-22)29-27-28-17-20-15-19(13-14-23(20)30-27)26-18(3)9-6-12-24(26)32/h6-7,9-11,13-17H,5,12H2,1-3H3,(H,28,29,30)
InChIKeyHQYIGAFFFKIHST-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.05
Rot. Bonds5

About N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide

N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide (PubChem CID 163491081) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide
PubChem CID163491081
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC NameN-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide
SMILESCC#CC(=O)N(CC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1
InChIInChI=1S/C27H24N4O2/c1-4-8-25(33)31(5-2)22-11-7-10-21(16-22)29-27-28-17-20-15-19(13-14-23(20)30-27)26-18(3)9-6-12-24(26)32/h6-7,9-11,13-17H,5,12H2,1-3H3,(H,28,29,30)
InChIKeyHQYIGAFFFKIHST-UHFFFAOYSA-N
XLogP5.05
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163557186
N-ethyl-N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide
CID 146690128
2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one
CID 163516568
N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163557184
N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide
CID 162699496
N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163546052
benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate
CID 162699474
N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 162699491
N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide
CID 162699485
3-[2-(3-aminoanilino)quinazolin-6-yl]-1,4-dimethylpyridin-2-one;2-[2-(3-aminoanilino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;3-[2-(3-aminoanilino)quinazolin-6-yl]-4-methyl-1-(4-piperidin-1-ylphenyl)pyridin-2-one;3-[2-(3-aminoanilino)quinazolin-6-yl]-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one;N-[3-[[6-(1,4-dimethyl-2-oxo-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]propanamide;N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[6-[4-methyl-2-oxo-1-(4-piperidin-1-ylphenyl)-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163959241
3-[2-(3-aminoanilino)quinazolin-6-yl]-4-methyl-1H-pyridin-2-one
CID 162699487
N-ethyl-2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313892

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide?
The IUPAC name of N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide (CID 163491081) is N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide.
What is the SMILES notation for N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide?
The canonical SMILES for N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide is CC#CC(=O)N(CC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.
What is the InChIKey of N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide?
The InChIKey is HQYIGAFFFKIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-4-8-25(33)31(5-2)22-11-7-10-21(16-22)29-27-28-17-20-15-19(13-14-23(20)30-27)26-18(3)9-6-12-24(26)32/h6-7,9-11,13-17H,5,12H2,1-3H3,(H,28,29,30).
What are the key properties of N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide?
N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide has a molecular weight of 436.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide is sourced from PubChem (CID 163491081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).