N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide

C25H25ClF3N5O2 — CID 54292327

IUPACN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
SMILESO=C(C=CC(F)(F)CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C25H25ClF3N5O2/c26-20-15-18(2-4-21(20)27)33-24-19-14-17(3-5-22(19)30-16-31-24)32-23(35)6-8-25(28,29)7-1-9-34-10-12-36-13-11-34/h2-6,8,14-16H,1,7,9-13H2,(H,32,35)(H,30,31,33)
InChIKeyRYJMMNVICDBIQT-UHFFFAOYSA-N
MW519.96 g/mol
LogP5.41
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide (PubChem CID 54292327) has the molecular formula C25H25ClF3N5O2 and a molecular weight of 519.96 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
PubChem CID54292327
Molecular FormulaC25H25ClF3N5O2
Molecular Weight519.96 g/mol
Exact Mass519.16
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
SMILESO=C(C=CC(F)(F)CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C25H25ClF3N5O2/c26-20-15-18(2-4-21(20)27)33-24-19-14-17(3-5-22(19)30-16-31-24)32-23(35)6-8-25(28,29)7-1-9-34-10-12-36-13-11-34/h2-6,8,14-16H,1,7,9-13H2,(H,32,35)(H,30,31,33)
InChIKeyRYJMMNVICDBIQT-UHFFFAOYSA-N
XLogP5.41
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 55.41
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)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-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)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 57118656
N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
CID 54008878
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide
CID 18176190
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
CID 130391215
N-[4-(3-chloro-4-fluoroanilino)-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
CID 10528818
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide (CID 54292327) is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide is O=C(C=CC(F)(F)CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
The InChIKey is RYJMMNVICDBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2/c26-20-15-18(2-4-21(20)27)33-24-19-14-17(3-5-22(19)30-16-31-24)32-23(35)6-8-25(28,29)7-1-9-34-10-12-36-13-11-34/h2-6,8,14-16H,1,7,9-13H2,(H,32,35)(H,30,31,33).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide has a molecular weight of 519.96 g/mol, XLogP of 5.41, 9 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)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide is sourced from PubChem (CID 54292327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).