4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide

C27H26FN5O — CID 68944080

IUPAC4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
SMILESC/C=C/c1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c2c1
InChIInChI=1S/C27H26FN5O/c1-4-5-18-8-15-24-23(16-18)25(32-27(31-24)33(2)3)29-17-19-6-9-20(10-7-19)26(34)30-22-13-11-21(28)12-14-22/h4-16H,17H2,1-3H3,(H,30,34)(H,29,31,32)/b5-4+
InChIKeyWLBYUHHEOYDONA-SNAWJCMRSA-N
MW455.54 g/mol
LogP5.73
Rot. Bonds7

About 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide

4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide (PubChem CID 68944080) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
PubChem CID68944080
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
SMILESC/C=C/c1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c2c1
InChIInChI=1S/C27H26FN5O/c1-4-5-18-8-15-24-23(16-18)25(32-27(31-24)33(2)3)29-17-19-6-9-20(10-7-19)26(34)30-22-13-11-21(28)12-14-22/h4-16H,17H2,1-3H3,(H,30,34)(H,29,31,32)/b5-4+
InChIKeyWLBYUHHEOYDONA-SNAWJCMRSA-N
XLogP5.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
CID 68941623
N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68943791
N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25026713
N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 44819571
N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25024736
N-[4-[[[2-(diethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68945794
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943848
4-fluoro-N-[4-[[[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 25024532
4-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 25025710
4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68940813
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide (CID 68944080) is 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide is C/C=C/c1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c2c1.
What is the InChIKey of 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is WLBYUHHEOYDONA-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-4-5-18-8-15-24-23(16-18)25(32-27(31-24)33(2)3)29-17-19-6-9-20(10-7-19)26(34)30-22-13-11-21(28)12-14-22/h4-16H,17H2,1-3H3,(H,30,34)(H,29,31,32)/b5-4+.
What are the key properties of 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide?
4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 455.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 68944080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).