(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C31H33ClN6O3 — CID 70856591

IUPAC(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(CCc4ccccn4)c(Cl)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C31H33ClN6O3/c1-38(2)14-5-7-30(39)37-28-17-25-27(18-29(28)41-24-12-15-40-19-24)34-20-35-31(25)36-23-11-9-21(26(32)16-23)8-10-22-6-3-4-13-33-22/h3-7,9,11,13,16-18,20,24H,8,10,12,14-15,19H2,1-2H3,(H,37,39)(H,34,35,36)/b7-5+
InChIKeyUZMMPLQMNAVCRY-FNORWQNLSA-N
MW573.10 g/mol
LogP5.43
Rot. Bonds11

About (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 70856591) has the molecular formula C31H33ClN6O3 and a molecular weight of 573.10 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID70856591
Molecular FormulaC31H33ClN6O3
Molecular Weight573.10 g/mol
Exact Mass572.23
IUPAC Name(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(CCc4ccccn4)c(Cl)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C31H33ClN6O3/c1-38(2)14-5-7-30(39)37-28-17-25-27(18-29(28)41-24-12-15-40-19-24)34-20-35-31(25)36-23-11-9-21(26(32)16-23)8-10-22-6-3-4-13-33-22/h3-7,9,11,13,16-18,20,24H,8,10,12,14-15,19H2,1-2H3,(H,37,39)(H,34,35,36)/b7-5+
InChIKeyUZMMPLQMNAVCRY-FNORWQNLSA-N
XLogP5.43
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 141300608
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
benzenesulfonic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 66547003
(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
CID 122191935
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
CID 66556963
N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-[methyl(oxan-4-yl)amino]but-2-enamide
CID 54027399
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 118045091
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496189
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123426498
N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123809351

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 70856591) is (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(CCc4ccccn4)c(Cl)c3)ncnc2cc1OC1CCOC1.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is UZMMPLQMNAVCRY-FNORWQNLSA-N. The full InChI is InChI=1S/C31H33ClN6O3/c1-38(2)14-5-7-30(39)37-28-17-25-27(18-29(28)41-24-12-15-40-19-24)34-20-35-31(25)36-23-11-9-21(26(32)16-23)8-10-22-6-3-4-13-33-22/h3-7,9,11,13,16-18,20,24H,8,10,12,14-15,19H2,1-2H3,(H,37,39)(H,34,35,36)/b7-5+.
What are the key properties of (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 573.10 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 70856591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).