N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide

C26H28ClF2N5O4 — CID 123164684

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(F)=CCN1CCC(OCCO)C1
InChIInChI=1S/C26H28ClF2N5O4/c1-2-37-24-13-22-18(25(31-15-30-22)32-16-3-4-20(28)19(27)11-16)12-23(24)33-26(36)21(29)6-8-34-7-5-17(14-34)38-10-9-35/h3-4,6,11-13,15,17,35H,2,5,7-10,14H2,1H3,(H,33,36)(H,30,31,32)
InChIKeyCTLUZCQOOBEYAU-UHFFFAOYSA-N
MW547.99 g/mol
LogP4.44
Rot. Bonds11

About N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide (PubChem CID 123164684) has the molecular formula C26H28ClF2N5O4 and a molecular weight of 547.99 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide
PubChem CID123164684
Molecular FormulaC26H28ClF2N5O4
Molecular Weight547.99 g/mol
Exact Mass547.18
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(F)=CCN1CCC(OCCO)C1
InChIInChI=1S/C26H28ClF2N5O4/c1-2-37-24-13-22-18(25(31-15-30-22)32-16-3-4-20(28)19(27)11-16)12-23(24)33-26(36)21(29)6-8-34-7-5-17(14-34)38-10-9-35/h3-4,6,11-13,15,17,35H,2,5,7-10,14H2,1H3,(H,33,36)(H,30,31,32)
InChIKeyCTLUZCQOOBEYAU-UHFFFAOYSA-N
XLogP4.44
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.99
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-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-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-methoxyethoxy)pyrrolidin-1-yl]but-2-enamide
CID 123770241
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
N-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide
CID 123720745
(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-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 71244651
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094
(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
(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)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 161091770
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide
CID 122191948

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide (CID 123164684) is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(F)=CCN1CCC(OCCO)C1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide?
The InChIKey is CTLUZCQOOBEYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O4/c1-2-37-24-13-22-18(25(31-15-30-22)32-16-3-4-20(28)19(27)11-16)12-23(24)33-26(36)21(29)6-8-34-7-5-17(14-34)38-10-9-35/h3-4,6,11-13,15,17,35H,2,5,7-10,14H2,1H3,(H,33,36)(H,30,31,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide has a molecular weight of 547.99 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-hydroxyethoxy)pyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 123164684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).