N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide

C25H27ClFN5O3 — CID 134154342

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H27ClFN5O3/c1-16(2)25(33)31-22-13-18-21(14-23(22)35-9-3-6-32-7-10-34-11-8-32)28-15-29-24(18)30-17-4-5-20(27)19(26)12-17/h4-5,12-15H,1,3,6-11H2,2H3,(H,31,33)(H,28,29,30)
InChIKeyLYZQHVCHNLZIEV-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.78
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide (PubChem CID 134154342) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide
PubChem CID134154342
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H27ClFN5O3/c1-16(2)25(33)31-22-13-18-21(14-23(22)35-9-3-6-32-7-10-34-11-8-32)28-15-29-24(18)30-17-4-5-20(27)19(26)12-17/h4-5,12-15H,1,3,6-11H2,2H3,(H,31,33)(H,28,29,30)
InChIKeyLYZQHVCHNLZIEV-UHFFFAOYSA-N
XLogP4.78
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide (CID 134154342) is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide?
The InChIKey is LYZQHVCHNLZIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-16(2)25(33)31-22-13-18-21(14-23(22)35-9-3-6-32-7-10-34-11-8-32)28-15-29-24(18)30-17-4-5-20(27)19(26)12-17/h4-5,12-15H,1,3,6-11H2,2H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-methylprop-2-enamide has a molecular weight of 499.97 g/mol, XLogP of 4.78, 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]-2-methylprop-2-enamide is sourced from PubChem (CID 134154342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).