(E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide

C29H32N6O4 — CID 70856585

IUPAC(E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C29H32N6O4/c1-35(2)14-6-8-28(36)34-26-17-24-25(18-27(26)38-16-15-37-3)31-20-32-29(24)33-21-9-11-23(12-10-21)39-19-22-7-4-5-13-30-22/h4-13,17-18,20H,14-16,19H2,1-3H3,(H,34,36)(H,31,32,33)/b8-6+
InChIKeyDXFHXLCLPLZJME-SOFGYWHQSA-N
MW528.61 g/mol
LogP4.43
Rot. Bonds13

About (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide (PubChem CID 70856585) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide
PubChem CID70856585
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name(E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C29H32N6O4/c1-35(2)14-6-8-28(36)34-26-17-24-25(18-27(26)38-16-15-37-3)31-20-32-29(24)33-21-9-11-23(12-10-21)39-19-22-7-4-5-13-30-22/h4-13,17-18,20H,14-16,19H2,1-3H3,(H,34,36)(H,31,32,33)/b8-6+
InChIKeyDXFHXLCLPLZJME-SOFGYWHQSA-N
XLogP4.43
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide (CID 70856585) is (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide is COCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide?
The InChIKey is DXFHXLCLPLZJME-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-35(2)14-6-8-28(36)34-26-17-24-25(18-27(26)38-16-15-37-3)31-20-32-29(24)33-21-9-11-23(12-10-21)39-19-22-7-4-5-13-30-22/h4-13,17-18,20H,14-16,19H2,1-3H3,(H,34,36)(H,31,32,33)/b8-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide has a molecular weight of 528.61 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[7-(2-methoxyethoxy)-4-[4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 70856585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).