4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C33H31FN6O — CID 68943848

IUPAC4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(c4ccccc4)CC3)nc2c1
InChIInChI=1S/C33H31FN6O/c1-23-7-16-29-30(21-23)37-33(40-19-17-39(18-20-40)28-5-3-2-4-6-28)38-31(29)35-22-24-8-14-27(15-9-24)36-32(41)25-10-12-26(34)13-11-25/h2-16,21H,17-20,22H2,1H3,(H,36,41)(H,35,37,38)
InChIKeyQIJZATGHACNUOI-UHFFFAOYSA-N
MW546.65 g/mol
LogP6.27
Rot. Bonds7

About 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68943848) has the molecular formula C33H31FN6O and a molecular weight of 546.65 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68943848
Molecular FormulaC33H31FN6O
Molecular Weight546.65 g/mol
Exact Mass546.25
IUPAC Name4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(c4ccccc4)CC3)nc2c1
InChIInChI=1S/C33H31FN6O/c1-23-7-16-29-30(21-23)37-33(40-19-17-39(18-20-40)28-5-3-2-4-6-28)38-31(29)35-22-24-8-14-27(15-9-24)36-32(41)25-10-12-26(34)13-11-25/h2-16,21H,17-20,22H2,1H3,(H,36,41)(H,35,37,38)
InChIKeyQIJZATGHACNUOI-UHFFFAOYSA-N
XLogP6.27
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)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

Related Compounds

4-fluoro-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 25024532
N-[4-[[[2-(diethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68945794
4-fluoro-N-[2-[[[6-methyl-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68941573
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 91963464
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25024736
N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25026713
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 44819571
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 71690843
N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68943791
6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68943848) is 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(c4ccccc4)CC3)nc2c1.
What is the InChIKey of 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is QIJZATGHACNUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O/c1-23-7-16-29-30(21-23)37-33(40-19-17-39(18-20-40)28-5-3-2-4-6-28)38-31(29)35-22-24-8-14-27(15-9-24)36-32(41)25-10-12-26(34)13-11-25/h2-16,21H,17-20,22H2,1H3,(H,36,41)(H,35,37,38).
What are the key properties of 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 546.65 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68943848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).