N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide

C25H23FN4O — CID 68940079

IUPACN-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
SMILESCc1nc(N[C@@H](C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
InChIInChI=1S/C25H23FN4O/c1-15-5-4-6-22-23(15)28-17(3)29-24(22)27-16(2)18-9-13-21(14-10-18)30-25(31)19-7-11-20(26)12-8-19/h4-14,16H,1-3H3,(H,30,31)(H,27,28,29)/t16-/m0/s1
InChIKeyXWIXXLQTARUAGN-INIZCTEOSA-N
MW414.48 g/mol
LogP5.81
Rot. Bonds5

About N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide

N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide (PubChem CID 68940079) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
PubChem CID68940079
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC NameN-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
SMILESCc1nc(N[C@@H](C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
InChIInChI=1S/C25H23FN4O/c1-15-5-4-6-22-23(15)28-17(3)29-24(22)27-16(2)18-9-13-21(14-10-18)30-25(31)19-7-11-20(26)12-8-19/h4-14,16H,1-3H3,(H,30,31)(H,27,28,29)/t16-/m0/s1
InChIKeyXWIXXLQTARUAGN-INIZCTEOSA-N
XLogP5.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
CID 87630675
4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide
CID 68941228
4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide
CID 60538144
4-fluoro-N-[6-(1-phenylethylamino)-3-pyridinyl]benzamide
CID 113011864
N-(4-fluorophenyl)-2-methyl-6-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109369187
N-(4-fluorophenyl)-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109256548
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-6,7-diol;methane
CID 167597464
4-fluoro-N-[4-[1-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]phenyl]benzamide
CID 119744059
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
4-fluoro-N-[4-[(1R)-1-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 94535067
4-(carbamoylamino)-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 2454749

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide (CID 68940079) is N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide is Cc1nc(N[C@@H](C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1.
What is the InChIKey of N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide?
The InChIKey is XWIXXLQTARUAGN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-15-5-4-6-22-23(15)28-17(3)29-24(22)27-16(2)18-9-13-21(14-10-18)30-25(31)19-7-11-20(26)12-8-19/h4-14,16H,1-3H3,(H,30,31)(H,27,28,29)/t16-/m0/s1.
What are the key properties of N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide?
N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide has a molecular weight of 414.48 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 68940079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).