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

C27H35ClN6O5S — CID 118900315

IUPAC(E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOCCOc1cc2ncnc(Nc3ccc(NCCS(C)(=O)=O)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C27H35ClN6O5S/c1-5-38-12-13-39-25-17-23-20(16-24(25)33-26(35)7-6-11-34(2)3)27(31-18-30-23)32-19-8-9-22(21(28)15-19)29-10-14-40(4,36)37/h6-9,15-18,29H,5,10-14H2,1-4H3,(H,33,35)(H,30,31,32)/b7-6+
InChIKeyLLYFJPXBPVJURC-VOTSOKGWSA-N
MW591.13 g/mol
LogP3.95
Rot. Bonds15

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

(E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 118900315) has the molecular formula C27H35ClN6O5S and a molecular weight of 591.13 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID118900315
Molecular FormulaC27H35ClN6O5S
Molecular Weight591.13 g/mol
Exact Mass590.21
IUPAC Name(E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOCCOc1cc2ncnc(Nc3ccc(NCCS(C)(=O)=O)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C27H35ClN6O5S/c1-5-38-12-13-39-25-17-23-20(16-24(25)33-26(35)7-6-11-34(2)3)27(31-18-30-23)32-19-8-9-22(21(28)15-19)29-10-14-40(4,36)37/h6-9,15-18,29H,5,10-14H2,1-4H3,(H,33,35)(H,30,31,32)/b7-6+
InChIKeyLLYFJPXBPVJURC-VOTSOKGWSA-N
XLogP3.95
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.13
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 118900315) is (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOCCOc1cc2ncnc(Nc3ccc(NCCS(C)(=O)=O)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is LLYFJPXBPVJURC-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H35ClN6O5S/c1-5-38-12-13-39-25-17-23-20(16-24(25)33-26(35)7-6-11-34(2)3)27(31-18-30-23)32-19-8-9-22(21(28)15-19)29-10-14-40(4,36)37/h6-9,15-18,29H,5,10-14H2,1-4H3,(H,33,35)(H,30,31,32)/b7-6+.
What are the key properties of (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 591.13 g/mol, XLogP of 3.95, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(2-methylsulfonylethylamino)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118900315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).