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

C26H29ClFN5O2 — CID 23159418

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCC1CC1
InChIInChI=1S/C26H29ClFN5O2/c1-33(2)11-3-6-25(34)32-23-14-19-22(15-24(23)35-12-4-5-17-7-8-17)29-16-30-26(19)31-18-9-10-21(28)20(27)13-18/h3,6,9-10,13-17H,4-5,7-8,11-12H2,1-2H3,(H,32,34)(H,29,30,31)/b6-3+
InChIKeyYBRUAOGJDWJIOW-ZZXKWVIFSA-N
MW498.00 g/mol
LogP5.79
Rot. Bonds11

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 23159418) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID23159418
Molecular FormulaC26H29ClFN5O2
Molecular Weight498.00 g/mol
Exact Mass497.20
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCC1CC1
InChIInChI=1S/C26H29ClFN5O2/c1-33(2)11-3-6-25(34)32-23-14-19-22(15-24(23)35-12-4-5-17-7-8-17)29-16-30-26(19)31-18-9-10-21(28)20(27)13-18/h3,6,9-10,13-17H,4-5,7-8,11-12H2,1-2H3,(H,32,34)(H,29,30,31)/b6-3+
InChIKeyYBRUAOGJDWJIOW-ZZXKWVIFSA-N
XLogP5.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 23159418) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCC1CC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is YBRUAOGJDWJIOW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-33(2)11-3-6-25(34)32-23-14-19-22(15-24(23)35-12-4-5-17-7-8-17)29-16-30-26(19)31-18-9-10-21(28)20(27)13-18/h3,6,9-10,13-17H,4-5,7-8,11-12H2,1-2H3,(H,32,34)(H,29,30,31)/b6-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 498.00 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 23159418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).