(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C25H25ClF3N5O3 — CID 141300608

IUPAC(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1O[C@@H]1CCOC1
InChIInChI=1S/C25H25ClF3N5O3/c1-34(2)8-3-4-23(35)33-21-11-17-20(12-22(21)37-16-7-9-36-13-16)30-14-31-24(17)32-15-5-6-19(26)18(10-15)25(27,28)29/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,33,35)(H,30,31,32)/b4-3+/t16-/m1/s1
InChIKeyDSJCPDXJBJZMEJ-QDLOVBKTSA-N
MW535.95 g/mol
LogP5.27
Rot. Bonds8

About (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 141300608) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID141300608
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC Name(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1O[C@@H]1CCOC1
InChIInChI=1S/C25H25ClF3N5O3/c1-34(2)8-3-4-23(35)33-21-11-17-20(12-22(21)37-16-7-9-36-13-16)30-14-31-24(17)32-15-5-6-19(26)18(10-15)25(27,28)29/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,33,35)(H,30,31,32)/b4-3+/t16-/m1/s1
InChIKeyDSJCPDXJBJZMEJ-QDLOVBKTSA-N
XLogP5.27
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.95
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
benzenesulfonic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 66547003
(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 70856591
(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
CID 122191935
N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-[methyl(oxan-4-yl)amino]but-2-enamide
CID 54027399
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 118045091
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
CID 66556963
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 122191942
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[2-(methoxymethyl)azetidin-1-yl]but-2-enamide
CID 87056632
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[(2S)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide
CID 70041470

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 141300608) is (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1O[C@@H]1CCOC1.
What is the InChIKey of (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is DSJCPDXJBJZMEJ-QDLOVBKTSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c1-34(2)8-3-4-23(35)33-21-11-17-20(12-22(21)37-16-7-9-36-13-16)30-14-31-24(17)32-15-5-6-19(26)18(10-15)25(27,28)29/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,33,35)(H,30,31,32)/b4-3+/t16-/m1/s1.
What are the key properties of (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 535.95 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 141300608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).