(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C24H24ClF4N5O3 — CID 118900255

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC(F)(F)F
InChIInChI=1S/C24H24ClF4N5O3/c1-34(2)7-3-4-22(35)33-20-11-16-19(12-21(20)37-9-8-36-13-24(27,28)29)30-14-31-23(16)32-15-5-6-18(26)17(25)10-15/h3-6,10-12,14H,7-9,13H2,1-2H3,(H,33,35)(H,30,31,32)/b4-3+
InChIKeyBILBHUNTGZHBHP-ONEGZZNKSA-N
MW541.93 g/mol
LogP5.18
Rot. Bonds11

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 118900255) has the molecular formula C24H24ClF4N5O3 and a molecular weight of 541.93 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID118900255
Molecular FormulaC24H24ClF4N5O3
Molecular Weight541.93 g/mol
Exact Mass541.15
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC(F)(F)F
InChIInChI=1S/C24H24ClF4N5O3/c1-34(2)7-3-4-22(35)33-20-11-16-19(12-21(20)37-9-8-36-13-24(27,28)29)30-14-31-23(16)32-15-5-6-18(26)17(25)10-15/h3-6,10-12,14H,7-9,13H2,1-2H3,(H,33,35)(H,30,31,32)/b4-3+
InChIKeyBILBHUNTGZHBHP-ONEGZZNKSA-N
XLogP5.18
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.93
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(2S)-1-methoxypropan-2-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900306
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(1-methoxypropan-2-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 129239937
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 140958194
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-N-[7-[[(3R,3aR,6S,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 71014245
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11504795
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 167438277
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[4-hydroxybutyl(methyl)amino]but-2-enamide
CID 148753517
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[cyclopropylmethyl(methyl)amino]but-2-enamide
CID 23159391

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 118900255) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC(F)(F)F.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is BILBHUNTGZHBHP-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H24ClF4N5O3/c1-34(2)7-3-4-22(35)33-20-11-16-19(12-21(20)37-9-8-36-13-24(27,28)29)30-14-31-23(16)32-15-5-6-18(26)17(25)10-15/h3-6,10-12,14H,7-9,13H2,1-2H3,(H,33,35)(H,30,31,32)/b4-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 541.93 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118900255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).