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

C25H20FN7O — CID 162668062

IUPAC1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-5-10-22-23(11-16)27-15-28-24(22)30-20-3-2-4-21(12-20)32-25(34)31-19-8-6-18(26)7-9-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)
InChIKeyMLDVTJGOCSQTLW-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.56
Rot. Bonds5

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

1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 162668062) has the molecular formula C25H20FN7O and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
PubChem CID162668062
Molecular FormulaC25H20FN7O
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-5-10-22-23(11-16)27-15-28-24(22)30-20-3-2-4-21(12-20)32-25(34)31-19-8-6-18(26)7-9-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)
InChIKeyMLDVTJGOCSQTLW-UHFFFAOYSA-N
XLogP5.56
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.56
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-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (CID 162668062) is 1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is MLDVTJGOCSQTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-5-10-22-23(11-16)27-15-28-24(22)30-20-3-2-4-21(12-20)32-25(34)31-19-8-6-18(26)7-9-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34).
What are the key properties of 1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
1-(4-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 453.48 g/mol, XLogP of 5.56, 5 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-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 162668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).