N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

C27H28FN5O — CID 25024736

IUPACN-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCCN(CC)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C27H28FN5O/c1-4-33(5-2)27-31-24-15-6-18(3)16-23(24)25(32-27)29-17-19-7-13-22(14-8-19)30-26(34)20-9-11-21(28)12-10-20/h6-16H,4-5,17H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyJHFRHTLCCWDGCE-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.79
Rot. Bonds8

About N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 25024736) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID25024736
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC NameN-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCCN(CC)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C27H28FN5O/c1-4-33(5-2)27-31-24-15-6-18(3)16-23(24)25(32-27)29-17-19-7-13-22(14-8-19)30-26(34)20-9-11-21(28)12-10-20/h6-16H,4-5,17H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyJHFRHTLCCWDGCE-UHFFFAOYSA-N
XLogP5.79
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[[2-(diethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68945794
4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
CID 68944080
4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
CID 68941623
N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25026713
4-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 25025710
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-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 44819571
N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68943791
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943848
6-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 44818494
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 25024736) is N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is CCN(CC)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1.
What is the InChIKey of N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is JHFRHTLCCWDGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-4-33(5-2)27-31-24-15-6-18(3)16-23(24)25(32-27)29-17-19-7-13-22(14-8-19)30-26(34)20-9-11-21(28)12-10-20/h6-16H,4-5,17H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 457.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 25024736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).