4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C31H30ClF4N5O4 — CID 174053405

IUPAC4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(C(F)(F)F)c4F)cc3C(C)(C)O)c2cc1C(C=CC(N)=O)N(C)C
InChIInChI=1S/C31H30ClF4N5O4/c1-30(2,43)19-12-26(45-24-8-6-7-18(28(24)33)31(34,35)36)20(32)13-22(19)40-29-16-11-17(23(41(3)4)9-10-27(37)42)25(44-5)14-21(16)38-15-39-29/h6-15,23,43H,1-5H3,(H2,37,42)(H,38,39,40)
InChIKeyRSQBXBDVBYUXBJ-UHFFFAOYSA-N
MW648.06 g/mol
LogP6.86
Rot. Bonds10

About 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 174053405) has the molecular formula C31H30ClF4N5O4 and a molecular weight of 648.06 g/mol. Its IUPAC name is 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID174053405
Molecular FormulaC31H30ClF4N5O4
Molecular Weight648.06 g/mol
Exact Mass647.19
IUPAC Name4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(C(F)(F)F)c4F)cc3C(C)(C)O)c2cc1C(C=CC(N)=O)N(C)C
InChIInChI=1S/C31H30ClF4N5O4/c1-30(2,43)19-12-26(45-24-8-6-7-18(28(24)33)31(34,35)36)20(32)13-22(19)40-29-16-11-17(23(41(3)4)9-10-27(37)42)25(44-5)14-21(16)38-15-39-29/h6-15,23,43H,1-5H3,(H2,37,42)(H,38,39,40)
InChIKeyRSQBXBDVBYUXBJ-UHFFFAOYSA-N
XLogP6.86
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.06
LogP ≤ 56.86
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-[4-[5-chloro-2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 174050783
2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-4-chloro-5-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]propan-2-ol
CID 168968409
(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
2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-5-(3-fluorophenoxy)phenyl]propan-2-ol
CID 168968495
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 175911406
(E)-4-(dimethylamino)-N-[4-[2-(2-hydroxypropan-2-yl)-4-[3-(trifluoromethyl)phenoxy]anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 168968381
4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123208503
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
CID 122446156
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 174053405) is 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is COc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(C(F)(F)F)c4F)cc3C(C)(C)O)c2cc1C(C=CC(N)=O)N(C)C.
What is the InChIKey of 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is RSQBXBDVBYUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF4N5O4/c1-30(2,43)19-12-26(45-24-8-6-7-18(28(24)33)31(34,35)36)20(32)13-22(19)40-29-16-11-17(23(41(3)4)9-10-27(37)42)25(44-5)14-21(16)38-15-39-29/h6-15,23,43H,1-5H3,(H2,37,42)(H,38,39,40).
What are the key properties of 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 648.06 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-4-[2-fluoro-3-(trifluoromethyl)phenoxy]-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 174053405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).