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

C30H32FN5O — CID 68941623

IUPAC4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
SMILESCCCC/C=C/c1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c2c1
InChIInChI=1S/C30H32FN5O/c1-4-5-6-7-8-21-11-18-27-26(19-21)28(35-30(34-27)36(2)3)32-20-22-9-12-23(13-10-22)29(37)33-25-16-14-24(31)15-17-25/h7-19H,4-6,20H2,1-3H3,(H,33,37)(H,32,34,35)/b8-7+
InChIKeyBHIOLGCZMCCQKQ-BQYQJAHWSA-N
MW497.62 g/mol
LogP6.90
Rot. Bonds10

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

4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide (PubChem CID 68941623) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
PubChem CID68941623
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC Name4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
SMILESCCCC/C=C/c1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c2c1
InChIInChI=1S/C30H32FN5O/c1-4-5-6-7-8-21-11-18-27-26(19-21)28(35-30(34-27)36(2)3)32-20-22-9-12-23(13-10-22)29(37)33-25-16-14-24(31)15-17-25/h7-19H,4-6,20H2,1-3H3,(H,33,37)(H,32,34,35)/b8-7+
InChIKeyBHIOLGCZMCCQKQ-BQYQJAHWSA-N
XLogP6.90
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[(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)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide (CID 68941623) is 4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide is CCCC/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)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is BHIOLGCZMCCQKQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H32FN5O/c1-4-5-6-7-8-21-11-18-27-26(19-21)28(35-30(34-27)36(2)3)32-20-22-9-12-23(13-10-22)29(37)33-25-16-14-24(31)15-17-25/h7-19H,4-6,20H2,1-3H3,(H,33,37)(H,32,34,35)/b8-7+.
What are the key properties of 4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide?
4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 497.62 g/mol, XLogP of 6.90, 10 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)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 68941623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).