(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide

C31H32F3N5O4 — CID 168968381

IUPAC(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3C(C)(C)O)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C31H32F3N5O4/c1-30(2,41)23-15-21(43-20-9-6-8-19(14-20)31(32,33)34)11-12-24(23)38-29-22-16-26(37-28(40)10-7-13-39(3)4)27(42-5)17-25(22)35-18-36-29/h6-12,14-18,41H,13H2,1-5H3,(H,37,40)(H,35,36,38)/b10-7+
InChIKeyIEXRPYRRUFNWLY-JXMROGBWSA-N
MW595.62 g/mol
LogP6.48
Rot. Bonds10

About (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide (PubChem CID 168968381) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
PubChem CID168968381
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Name(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3C(C)(C)O)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C31H32F3N5O4/c1-30(2,41)23-15-21(43-20-9-6-8-19(14-20)31(32,33)34)11-12-24(23)38-29-22-16-26(37-28(40)10-7-13-39(3)4)27(42-5)17-25(22)35-18-36-29/h6-12,14-18,41H,13H2,1-5H3,(H,37,40)(H,35,36,38)/b10-7+
InChIKeyIEXRPYRRUFNWLY-JXMROGBWSA-N
XLogP6.48
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 175911406
(E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 168968454
(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 146295067
2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-5-(3-fluorophenoxy)phenyl]propan-2-ol
CID 168968495
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
CID 177208886
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate
CID 177208885
4-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 174050783
[3-[3-chloro-4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-methoxyquinazolin-4-yl]amino]phenoxy]-4-fluoropyrazol-1-yl] acetate
CID 146291932
(E)-N-[7-methoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-4-[(2R)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide
CID 70039618
ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 67024464
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide (CID 168968381) is (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3C(C)(C)O)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?
The InChIKey is IEXRPYRRUFNWLY-JXMROGBWSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-30(2,41)23-15-21(43-20-9-6-8-19(14-20)31(32,33)34)11-12-24(23)38-29-22-16-26(37-28(40)10-7-13-39(3)4)27(42-5)17-25(22)35-18-36-29/h6-12,14-18,41H,13H2,1-5H3,(H,37,40)(H,35,36,38)/b10-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide has a molecular weight of 595.62 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 168968381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).