1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea

C26H22FN7O — CID 162643121

IUPAC1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1F
InChIInChI=1S/C26H22FN7O/c1-16-6-8-21(12-23(16)27)33-26(35)32-20-5-3-4-19(11-20)31-25-22-9-7-17(10-24(22)28-15-29-25)18-13-30-34(2)14-18/h3-15H,1-2H3,(H,28,29,31)(H2,32,33,35)
InChIKeyFRRYMPLEKFSFGX-UHFFFAOYSA-N
MW467.51 g/mol
LogP5.87
Rot. Bonds5

About 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea

1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 162643121) has the molecular formula C26H22FN7O and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
PubChem CID162643121
Molecular FormulaC26H22FN7O
Molecular Weight467.51 g/mol
Exact Mass467.19
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1F
InChIInChI=1S/C26H22FN7O/c1-16-6-8-21(12-23(16)27)33-26(35)32-20-5-3-4-19(11-20)31-25-22-9-7-17(10-24(22)28-15-29-25)18-13-30-34(2)14-18/h3-15H,1-2H3,(H,28,29,31)(H2,32,33,35)
InChIKeyFRRYMPLEKFSFGX-UHFFFAOYSA-N
XLogP5.87
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (CID 162643121) is 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is FRRYMPLEKFSFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O/c1-16-6-8-21(12-23(16)27)33-26(35)32-20-5-3-4-19(11-20)31-25-22-9-7-17(10-24(22)28-15-29-25)18-13-30-34(2)14-18/h3-15H,1-2H3,(H,28,29,31)(H2,32,33,35).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 467.51 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 162643121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).