N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

C26H24FN5O — CID 44818859

IUPACN-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESC=Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C26H24FN5O/c1-4-17-7-14-22-23(15-17)30-26(32(2)3)31-24(22)28-16-18-5-12-21(13-6-18)29-25(33)19-8-10-20(27)11-9-19/h4-15H,1,16H2,2-3H3,(H,29,33)(H,28,30,31)
InChIKeyWIKFZOQKGJIUSK-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.34
Rot. Bonds7

About N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 44818859) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID44818859
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC NameN-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESC=Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C26H24FN5O/c1-4-17-7-14-22-23(15-17)30-26(32(2)3)31-24(22)28-16-18-5-12-21(13-6-18)29-25(33)19-8-10-20(27)11-9-19/h4-15H,1,16H2,2-3H3,(H,29,33)(H,28,30,31)
InChIKeyWIKFZOQKGJIUSK-UHFFFAOYSA-N
XLogP5.34
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 44818859) is N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is C=Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is WIKFZOQKGJIUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-4-17-7-14-22-23(15-17)30-26(32(2)3)31-24(22)28-16-18-5-12-21(13-6-18)29-25(33)19-8-10-20(27)11-9-19/h4-15H,1,16H2,2-3H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 441.51 g/mol, XLogP of 5.34, 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-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 44818859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).