2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol

C25H31ClFN5O3 — CID 68891336

IUPAC2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
SMILESCN(CCO)CCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C25H31ClFN5O3/c1-31-7-5-18(6-8-31)35-23-15-19(34-12-10-32(2)9-11-33)14-22-24(23)25(29-16-28-22)30-17-3-4-21(27)20(26)13-17/h3-4,13-16,18,33H,5-12H2,1-2H3,(H,28,29,30)
InChIKeyAOJPUTBTPOFZPT-UHFFFAOYSA-N
MW504.01 g/mol
LogP3.94
Rot. Bonds10

About 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol

2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol (PubChem CID 68891336) has the molecular formula C25H31ClFN5O3 and a molecular weight of 504.01 g/mol. Its IUPAC name is 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
PubChem CID68891336
Molecular FormulaC25H31ClFN5O3
Molecular Weight504.01 g/mol
Exact Mass503.21
IUPAC Name2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
SMILESCN(CCO)CCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C25H31ClFN5O3/c1-31-7-5-18(6-8-31)35-23-15-19(34-12-10-32(2)9-11-33)14-22-24(23)25(29-16-28-22)30-17-3-4-21(27)20(26)13-17/h3-4,13-16,18,33H,5-12H2,1-2H3,(H,28,29,30)
InChIKeyAOJPUTBTPOFZPT-UHFFFAOYSA-N
XLogP3.94
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol 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

N-(3-chloro-4-fluorophenyl)-7-[2-[2-methoxyethyl(methyl)amino]ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 68885905
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10186116
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(2-methoxyethoxy)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68885707
2-[4-[3-[4-(3-chloro-4-fluoroanilino)-5-(oxolan-3-yloxy)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 10167293
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058
7-(2-methoxyethoxy)-N-(3-methylphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68891341
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068
1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11431121
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68887849
N-(3-bromophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885074
N-[4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 10163319

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol?
The IUPAC name of 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol (CID 68891336) is 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol.
What is the SMILES notation for 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol?
The canonical SMILES for 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol is CN(CCO)CCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1.
What is the InChIKey of 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol?
The InChIKey is AOJPUTBTPOFZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-31-7-5-18(6-8-31)35-23-15-19(34-12-10-32(2)9-11-33)14-22-24(23)25(29-16-28-22)30-17-3-4-21(27)20(26)13-17/h3-4,13-16,18,33H,5-12H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol?
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol has a molecular weight of 504.01 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol is sourced from PubChem (CID 68891336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).