N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide

C29H25ClFN7O5 — CID 162666749

IUPACN-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
SMILESN#Cc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl
InChIInChI=1S/C29H25ClFN7O5/c30-23-12-19(3-2-18(23)16-32)35-28-22-14-26(36-29(39)21-13-20(38(40)41)4-5-24(21)31)27(15-25(22)33-17-34-28)43-9-1-6-37-7-10-42-11-8-37/h2-5,12-15,17H,1,6-11H2,(H,36,39)(H,33,34,35)
InChIKeyGBVQKTBBELXOAA-UHFFFAOYSA-N
MW606.01 g/mol
LogP5.30
Rot. Bonds10

About N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide

N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide (PubChem CID 162666749) has the molecular formula C29H25ClFN7O5 and a molecular weight of 606.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
PubChem CID162666749
Molecular FormulaC29H25ClFN7O5
Molecular Weight606.01 g/mol
Exact Mass605.16
IUPAC NameN-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
SMILESN#Cc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl
InChIInChI=1S/C29H25ClFN7O5/c30-23-12-19(3-2-18(23)16-32)35-28-22-14-26(36-29(39)21-13-20(38(40)41)4-5-24(21)31)27(15-25(22)33-17-34-28)43-9-1-6-37-7-10-42-11-8-37/h2-5,12-15,17H,1,6-11H2,(H,36,39)(H,33,34,35)
InChIKeyGBVQKTBBELXOAA-UHFFFAOYSA-N
XLogP5.30
TPSA155.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.01
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide 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-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
CID 162671939
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
3-chloro-4-fluoro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 23646074
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 169037621
5-chloro-N-(2-chloro-4-nitrophenyl)-2-(2-morpholin-4-ylethoxy)benzamide
CID 71527591
N-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127049195
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide (CID 162666749) is N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide is N#Cc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide?
The InChIKey is GBVQKTBBELXOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O5/c30-23-12-19(3-2-18(23)16-32)35-28-22-14-26(36-29(39)21-13-20(38(40)41)4-5-24(21)31)27(15-25(22)33-17-34-28)43-9-1-6-37-7-10-42-11-8-37/h2-5,12-15,17H,1,6-11H2,(H,36,39)(H,33,34,35).
What are the key properties of N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide?
N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide has a molecular weight of 606.01 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 162666749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).