(E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C26H33ClN6O4S — CID 118900270

IUPAC(E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(NCCS(C)=O)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C26H33ClN6O4S/c1-33(2)10-5-6-25(34)32-23-15-19-22(16-24(23)37-12-11-36-3)29-17-30-26(19)31-18-7-8-21(20(27)14-18)28-9-13-38(4)35/h5-8,14-17,28H,9-13H2,1-4H3,(H,32,34)(H,29,30,31)/b6-5+
InChIKeyYQDUPIDZSOMOLN-AATRIKPKSA-N
MW561.11 g/mol
LogP3.90
Rot. Bonds14

About (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 118900270) has the molecular formula C26H33ClN6O4S and a molecular weight of 561.11 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID118900270
Molecular FormulaC26H33ClN6O4S
Molecular Weight561.11 g/mol
Exact Mass560.20
IUPAC Name(E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(NCCS(C)=O)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C26H33ClN6O4S/c1-33(2)10-5-6-25(34)32-23-15-19-22(16-24(23)37-12-11-36-3)29-17-30-26(19)31-18-7-8-21(20(27)14-18)28-9-13-38(4)35/h5-8,14-17,28H,9-13H2,1-4H3,(H,32,34)(H,29,30,31)/b6-5+
InChIKeyYQDUPIDZSOMOLN-AATRIKPKSA-N
XLogP3.90
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.11
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[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
(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
(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
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 10289727
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
CID 177208886
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)azetidin-1-yl]but-2-enamide
CID 86764908
(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 141300608

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 118900270) is (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is COCCOc1cc2ncnc(Nc3ccc(NCCS(C)=O)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is YQDUPIDZSOMOLN-AATRIKPKSA-N. The full InChI is InChI=1S/C26H33ClN6O4S/c1-33(2)10-5-6-25(34)32-23-15-19-22(16-24(23)37-12-11-36-3)29-17-30-26(19)31-18-7-8-21(20(27)14-18)28-9-13-38(4)35/h5-8,14-17,28H,9-13H2,1-4H3,(H,32,34)(H,29,30,31)/b6-5+.
What are the key properties of (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 561.11 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118900270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).