N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide

C25H27ClF2N6O — CID 71244651

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCCc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(F)=CCN1CCN(C)CC1
InChIInChI=1S/C25H27ClF2N6O/c1-3-16-12-23-18(24(30-15-29-23)31-17-4-5-20(27)19(26)13-17)14-22(16)32-25(35)21(28)6-7-34-10-8-33(2)9-11-34/h4-6,12-15H,3,7-11H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyZHYJERIGOUKHCC-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.77
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 71244651) has the molecular formula C25H27ClF2N6O and a molecular weight of 500.98 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
PubChem CID71244651
Molecular FormulaC25H27ClF2N6O
Molecular Weight500.98 g/mol
Exact Mass500.19
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
SMILESCCc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(F)=CCN1CCN(C)CC1
InChIInChI=1S/C25H27ClF2N6O/c1-3-16-12-23-18(24(30-15-29-23)31-17-4-5-20(27)19(26)13-17)14-22(16)32-25(35)21(28)6-7-34-10-8-33(2)9-11-34/h4-6,12-15H,3,7-11H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyZHYJERIGOUKHCC-UHFFFAOYSA-N
XLogP4.77
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
(Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305913
(E)-4-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305914
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-methoxyethoxy)pyrrolidin-1-yl]but-2-enamide
CID 123770241
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide
CID 123164684
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 71244629
(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305523
(Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305522
N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine
CID 167034840
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 11518389

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 71244651) is N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide is CCc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(F)=CCN1CCN(C)CC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is ZHYJERIGOUKHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O/c1-3-16-12-23-18(24(30-15-29-23)31-17-4-5-20(27)19(26)13-17)14-22(16)32-25(35)21(28)6-7-34-10-8-33(2)9-11-34/h4-6,12-15H,3,7-11H2,1-2H3,(H,32,35)(H,29,30,31).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 500.98 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 71244651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).