(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide

C26H26ClF2N5O4 — CID 71244639

IUPAC(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCOCC1
InChIInChI=1S/C26H26ClF2N5O4/c27-19-11-16(1-2-20(19)28)32-25-18-12-23(33-26(35)21(29)3-5-34-6-9-36-10-7-34)24(13-22(18)30-15-31-25)38-17-4-8-37-14-17/h1-3,11-13,15,17H,4-10,14H2,(H,33,35)(H,30,31,32)/b21-3-/t17-/m0/s1
InChIKeyUNTXLEZCEUSPFP-QNCXMEKNSA-N
MW545.97 g/mol
LogP4.46
Rot. Bonds8

About (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide (PubChem CID 71244639) has the molecular formula C26H26ClF2N5O4 and a molecular weight of 545.97 g/mol. Its IUPAC name is (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide
PubChem CID71244639
Molecular FormulaC26H26ClF2N5O4
Molecular Weight545.97 g/mol
Exact Mass545.16
IUPAC Name(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCOCC1
InChIInChI=1S/C26H26ClF2N5O4/c27-19-11-16(1-2-20(19)28)32-25-18-12-23(33-26(35)21(29)3-5-34-6-9-36-10-7-34)24(13-22(18)30-15-31-25)38-17-4-8-37-14-17/h1-3,11-13,15,17H,4-10,14H2,(H,33,35)(H,30,31,32)/b21-3-/t17-/m0/s1
InChIKeyUNTXLEZCEUSPFP-QNCXMEKNSA-N
XLogP4.46
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-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

Gefitinib
CID 123631
Afatinib
CID 10184653
Afatinib Dimaleate
CID 15606394
Dacomitinib
CID 11511120
Sapitinib
CID 11488320
Canertinib
CID 156414
Poziotinib
CID 25127713
Canertinib Dihydrochloride
CID 156413
Tuxobertinib
CID 154824631
Unii-M8R6eta52F
CID 56933206
Afatinib, (R)-
CID 10163178
N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-Butenamide
CID 22225683

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide (CID 71244639) is (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide is O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C/CN1CCOCC1.
What is the InChIKey of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide?
The InChIKey is UNTXLEZCEUSPFP-QNCXMEKNSA-N. The full InChI is InChI=1S/C26H26ClF2N5O4/c27-19-11-16(1-2-20(19)28)32-25-18-12-23(33-26(35)21(29)3-5-34-6-9-36-10-7-34)24(13-22(18)30-15-31-25)38-17-4-8-37-14-17/h1-3,11-13,15,17H,4-10,14H2,(H,33,35)(H,30,31,32)/b21-3-/t17-/m0/s1.
What are the key properties of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide?
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide has a molecular weight of 545.97 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-fluoro-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 71244639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).