N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane

C22H22N4O — CID 167542478

IUPACN-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane
SMILESC=CC(=O)Nc1cc2c(Nc3ccccc3)ncnc2cc1C#CC.CC
InChIInChI=1S/C20H16N4O.C2H6/c1-3-8-14-11-18-16(12-17(14)24-19(25)4-2)20(22-13-21-18)23-15-9-6-5-7-10-15;1-2/h4-7,9-13H,2H2,1H3,(H,24,25)(H,21,22,23);1-2H3
InChIKeyBJIKMDKGDWXCOZ-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.90
Rot. Bonds4

About N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane

N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane (PubChem CID 167542478) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane.

Molecular Properties

Compound NameN-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane
PubChem CID167542478
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC NameN-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane
SMILESC=CC(=O)Nc1cc2c(Nc3ccccc3)ncnc2cc1C#CC.CC
InChIInChI=1S/C20H16N4O.C2H6/c1-3-8-14-11-18-16(12-17(14)24-19(25)4-2)20(22-13-21-18)23-15-9-6-5-7-10-15;1-2/h4-7,9-13H,2H2,1H3,(H,24,25)(H,21,22,23);1-2H3
InChIKeyBJIKMDKGDWXCOZ-UHFFFAOYSA-N
XLogP4.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide
CID 142929605
N-[4-(2-fluoro-3-methylanilino)-7-prop-1-ynylquinazolin-6-yl]prop-2-enamide;N-[4-(2-fluoro-3-methylanilino)-7-prop-1-ynylquinazolin-6-yl]-1-tritioformamide
CID 167690986
N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998356
[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid
CID 146470166
N-[4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)quinazolin-6-yl]prop-2-enamide
CID 58998004
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535828
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
CID 53354143
N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(isocyanomethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998137
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535

Frequently Asked Questions

What is the IUPAC name of N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane?
The IUPAC name of N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane (CID 167542478) is N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane.
What is the SMILES notation for N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane?
The canonical SMILES for N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane is C=CC(=O)Nc1cc2c(Nc3ccccc3)ncnc2cc1C#CC.CC.
What is the InChIKey of N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane?
The InChIKey is BJIKMDKGDWXCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C2H6/c1-3-8-14-11-18-16(12-17(14)24-19(25)4-2)20(22-13-21-18)23-15-9-6-5-7-10-15;1-2/h4-7,9-13H,2H2,1H3,(H,24,25)(H,21,22,23);1-2H3.
What are the key properties of N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane?
N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane has a molecular weight of 358.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane is sourced from PubChem (CID 167542478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).