1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone

C23H19FN4O — CID 91963399

IUPAC1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(NCc3ccc(F)cc3)c3ccccc3n2)c1
InChIInChI=1S/C23H19FN4O/c1-15(29)17-5-4-6-19(13-17)26-23-27-21-8-3-2-7-20(21)22(28-23)25-14-16-9-11-18(24)12-10-16/h2-13H,14H2,1H3,(H2,25,26,27,28)
InChIKeyCCMIHPKJAJQOLW-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.33
Rot. Bonds6

About 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone

1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone (PubChem CID 91963399) has the molecular formula C23H19FN4O and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone
PubChem CID91963399
Molecular FormulaC23H19FN4O
Molecular Weight386.43 g/mol
Exact Mass386.15
IUPAC Name1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(NCc3ccc(F)cc3)c3ccccc3n2)c1
InChIInChI=1S/C23H19FN4O/c1-15(29)17-5-4-6-19(13-17)26-23-27-21-8-3-2-7-20(21)22(28-23)25-14-16-9-11-18(24)12-10-16/h2-13H,14H2,1H3,(H2,25,26,27,28)
InChIKeyCCMIHPKJAJQOLW-UHFFFAOYSA-N
XLogP5.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[4-(cyclopropylamino)quinazolin-2-yl]amino]phenyl]ethanone
CID 50946478
2-N-[4-(dimethylamino)phenyl]-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 91963396
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 91963258
4-N-benzyl-2-N-(3-fluoro-5-methylphenyl)quinazoline-2,4-diamine
CID 46224524
4-N-[(4-fluorophenyl)methyl]-2-N-(2-methylphenyl)quinazoline-2,4-diamine
CID 91963377
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
2-[[2-(3-acetamidoanilino)quinazolin-4-yl]amino]acetic acid
CID 91963942
4-N-benzyl-2-N-(3-chlorophenyl)quinazoline-2,4-diamine;hydrochloride
CID 44658873
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
CID 71690791
3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid
CID 91963329
2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone (CID 91963399) is 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(NCc3ccc(F)cc3)c3ccccc3n2)c1.
What is the InChIKey of 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone?
The InChIKey is CCMIHPKJAJQOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O/c1-15(29)17-5-4-6-19(13-17)26-23-27-21-8-3-2-7-20(21)22(28-23)25-14-16-9-11-18(24)12-10-16/h2-13H,14H2,1H3,(H2,25,26,27,28).
What are the key properties of 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone has a molecular weight of 386.43 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 91963399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).