1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea

C28H22FN5O3S — CID 162669712

IUPAC1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cc1
InChIInChI=1S/C28H22FN5O3S/c1-38(36,37)24-12-5-18(6-13-24)19-7-14-25-26(15-19)30-17-31-27(25)32-22-3-2-4-23(16-22)34-28(35)33-21-10-8-20(29)9-11-21/h2-17H,1H3,(H,30,31,32)(H2,33,34,35)
InChIKeyWOFABKHZHRAGIU-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.23
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea

1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 162669712) has the molecular formula C28H22FN5O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea
PubChem CID162669712
Molecular FormulaC28H22FN5O3S
Molecular Weight527.58 g/mol
Exact Mass527.14
IUPAC Name1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cc1
InChIInChI=1S/C28H22FN5O3S/c1-38(36,37)24-12-5-18(6-13-24)19-7-14-25-26(15-19)30-17-31-27(25)32-22-3-2-4-23(16-22)34-28(35)33-21-10-8-20(29)9-11-21/h2-17H,1H3,(H,30,31,32)(H2,33,34,35)
InChIKeyWOFABKHZHRAGIU-UHFFFAOYSA-N
XLogP6.23
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea (CID 162669712) is 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea is CS(=O)(=O)c1ccc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is WOFABKHZHRAGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/c1-38(36,37)24-12-5-18(6-13-24)19-7-14-25-26(15-19)30-17-31-27(25)32-22-3-2-4-23(16-22)34-28(35)33-21-10-8-20(29)9-11-21/h2-17H,1H3,(H,30,31,32)(H2,33,34,35).
What are the key properties of 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea?
1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 527.58 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-[[7-(4-methylsulfonylphenyl)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 162669712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).