N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide

C28H27ClFN5O3 — CID 162655803

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C28H27ClFN5O3/c29-22-15-20(7-8-23(22)30)33-27-21-16-25(34-28(36)19-5-2-1-3-6-19)26(17-24(21)31-18-32-27)38-12-4-9-35-10-13-37-14-11-35/h1-3,5-8,15-18H,4,9-14H2,(H,34,36)(H,31,32,33)
InChIKeyMUGBIESGDOVNEN-UHFFFAOYSA-N
MW536.01 g/mol
LogP5.52
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide

N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide (PubChem CID 162655803) has the molecular formula C28H27ClFN5O3 and a molecular weight of 536.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide
PubChem CID162655803
Molecular FormulaC28H27ClFN5O3
Molecular Weight536.01 g/mol
Exact Mass535.18
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1ccccc1
InChIInChI=1S/C28H27ClFN5O3/c29-22-15-20(7-8-23(22)30)33-27-21-16-25(34-28(36)19-5-2-1-3-6-19)26(17-24(21)31-18-32-27)38-12-4-9-35-10-13-37-14-11-35/h1-3,5-8,15-18H,4,9-14H2,(H,34,36)(H,31,32,33)
InChIKeyMUGBIESGDOVNEN-UHFFFAOYSA-N
XLogP5.52
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide (CID 162655803) is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide is O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1ccccc1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide?
The InChIKey is MUGBIESGDOVNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c29-22-15-20(7-8-23(22)30)33-27-21-16-25(34-28(36)19-5-2-1-3-6-19)26(17-24(21)31-18-32-27)38-12-4-9-35-10-13-37-14-11-35/h1-3,5-8,15-18H,4,9-14H2,(H,34,36)(H,31,32,33).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide has a molecular weight of 536.01 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]benzamide is sourced from PubChem (CID 162655803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).