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

C25H19ClFN7O — CID 162674819

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)c(Cl)c5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H19ClFN7O/c1-34-13-16(12-30-34)15-5-7-20-23(9-15)28-14-29-24(20)31-17-3-2-4-18(10-17)32-25(35)33-19-6-8-22(27)21(26)11-19/h2-14H,1H3,(H,28,29,31)(H2,32,33,35)
InChIKeyGRQXIWXOBWSTOH-UHFFFAOYSA-N
MW487.93 g/mol
LogP6.21
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 162674819) has the molecular formula C25H19ClFN7O and a molecular weight of 487.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
PubChem CID162674819
Molecular FormulaC25H19ClFN7O
Molecular Weight487.93 g/mol
Exact Mass487.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)c(Cl)c5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H19ClFN7O/c1-34-13-16(12-30-34)15-5-7-20-23(9-15)28-14-29-24(20)31-17-3-2-4-18(10-17)32-25(35)33-19-6-8-22(27)21(26)11-19/h2-14H,1H3,(H,28,29,31)(H2,32,33,35)
InChIKeyGRQXIWXOBWSTOH-UHFFFAOYSA-N
XLogP6.21
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (CID 162674819) is 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)c(Cl)c5)c4)ncnc3c2)cn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is GRQXIWXOBWSTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O/c1-34-13-16(12-30-34)15-5-7-20-23(9-15)28-14-29-24(20)31-17-3-2-4-18(10-17)32-25(35)33-19-6-8-22(27)21(26)11-19/h2-14H,1H3,(H,28,29,31)(H2,32,33,35).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 487.93 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 162674819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).