N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

C30H32FN5O — CID 68943791

IUPACN-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(/C=C/C(C)(C)C)cc2n1
InChIInChI=1S/C30H32FN5O/c1-30(2,3)17-16-20-8-15-25-26(18-20)34-29(36(4)5)35-27(25)32-19-21-6-13-24(14-7-21)33-28(37)22-9-11-23(31)12-10-22/h6-18H,19H2,1-5H3,(H,33,37)(H,32,34,35)/b17-16+
InChIKeyBUTHRHISDJBKQI-WUKNDPDISA-N
MW497.62 g/mol
LogP6.76
Rot. Bonds7

About N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 68943791) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID68943791
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC NameN-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(/C=C/C(C)(C)C)cc2n1
InChIInChI=1S/C30H32FN5O/c1-30(2,3)17-16-20-8-15-25-26(18-20)34-29(36(4)5)35-27(25)32-19-21-6-13-24(14-7-21)33-28(37)22-9-11-23(31)12-10-22/h6-18H,19H2,1-5H3,(H,33,37)(H,32,34,35)/b17-16+
InChIKeyBUTHRHISDJBKQI-WUKNDPDISA-N
XLogP6.76
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide with MolForge

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Related Compounds

4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
CID 68944080
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
4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
CID 68941623
N-[4-[[[2-(diethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68945794
1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
CID 68942376
N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25024736
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943848
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
N-(4-fluorophenyl)-4-[[[methyl(prop-2-enyl)carbamoyl]amino]methyl]benzamide
CID 91650026
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 N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 68943791) is N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(/C=C/C(C)(C)C)cc2n1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is BUTHRHISDJBKQI-WUKNDPDISA-N. The full InChI is InChI=1S/C30H32FN5O/c1-30(2,3)17-16-20-8-15-25-26(18-20)34-29(36(4)5)35-27(25)32-19-21-6-13-24(14-7-21)33-28(37)22-9-11-23(31)12-10-22/h6-18H,19H2,1-5H3,(H,33,37)(H,32,34,35)/b17-16+.
What are the key properties of N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 497.62 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 68943791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).