4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C26H26FN5O — CID 44818497

IUPAC4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCCCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIInChI=1S/C26H26FN5O/c1-3-14-28-26-31-23-15-17(2)4-13-22(23)24(32-26)29-16-18-5-11-21(12-6-18)30-25(33)19-7-9-20(27)10-8-19/h4-13,15H,3,14,16H2,1-2H3,(H,30,33)(H2,28,29,31,32)
InChIKeyHRAUHIORVNXMMW-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.76
Rot. Bonds8

About 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 44818497) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID44818497
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCCCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIInChI=1S/C26H26FN5O/c1-3-14-28-26-31-23-15-17(2)4-13-22(23)24(32-26)29-16-18-5-11-21(12-6-18)30-25(33)19-7-9-20(27)10-8-19/h4-13,15H,3,14,16H2,1-2H3,(H,30,33)(H2,28,29,31,32)
InChIKeyHRAUHIORVNXMMW-UHFFFAOYSA-N
XLogP5.76
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]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 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 44818497) is 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is CCCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1.
What is the InChIKey of 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is HRAUHIORVNXMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-3-14-28-26-31-23-15-17(2)4-13-22(23)24(32-26)29-16-18-5-11-21(12-6-18)30-25(33)19-7-9-20(27)10-8-19/h4-13,15H,3,14,16H2,1-2H3,(H,30,33)(H2,28,29,31,32).
What are the key properties of 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 443.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[[7-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 44818497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).