(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide

C30H36F3N7O4 — CID 122191929

IUPAC(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H36F3N7O4/c1-39(2)12-6-8-27(41)37-23-11-10-20(16-22(23)30(31,32)33)36-29-21-17-25(38-28(42)9-7-13-40(3)4)26(44-15-14-43-5)18-24(21)34-19-35-29/h6-11,16-19H,12-15H2,1-5H3,(H,37,41)(H,38,42)(H,34,35,36)/b8-6+,9-7+
InChIKeyWBQXMUQWWMPSJG-CDJQDVQCSA-N
MW615.66 g/mol
LogP4.53
Rot. Bonds14

About (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 122191929) has the molecular formula C30H36F3N7O4 and a molecular weight of 615.66 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID122191929
Molecular FormulaC30H36F3N7O4
Molecular Weight615.66 g/mol
Exact Mass615.28
IUPAC Name(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H36F3N7O4/c1-39(2)12-6-8-27(41)37-23-11-10-20(16-22(23)30(31,32)33)36-29-21-17-25(38-28(42)9-7-13-40(3)4)26(44-15-14-43-5)18-24(21)34-19-35-29/h6-11,16-19H,12-15H2,1-5H3,(H,37,41)(H,38,42)(H,34,35,36)/b8-6+,9-7+
InChIKeyWBQXMUQWWMPSJG-CDJQDVQCSA-N
XLogP4.53
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 54.53
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'}

Analyze (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide (CID 122191929) is (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide is COCCOc1cc2ncnc(Nc3ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is WBQXMUQWWMPSJG-CDJQDVQCSA-N. The full InChI is InChI=1S/C30H36F3N7O4/c1-39(2)12-6-8-27(41)37-23-11-10-20(16-22(23)30(31,32)33)36-29-21-17-25(38-28(42)9-7-13-40(3)4)26(44-15-14-43-5)18-24(21)34-19-35-29/h6-11,16-19H,12-15H2,1-5H3,(H,37,41)(H,38,42)(H,34,35,36)/b8-6+,9-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 615.66 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 122191929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).