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SP-96

CAT: 0926-HHE11454-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-HHE11454-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2682114-54-9
Smiles
CN1C=C (C=N1) C2=CC3=C (C=C2) C (=NC=N3) NC4=CC (=CC=C4) NC (=O) NC5=CC (=CC=C5) F
Molecular Formula
C25H20FN7O
Molecular Weight
453.5 g/mol
Controlled
No

Chemical Information

1-(3-Fluorophenyl)-3-(3-((7-(1-methyl-1H-pyrazol-4-yl)quinazolin-4-yl)amino)phenyl)urea
CAS Number2682114-54-9
PubChem CID154573766
IUPAC Name1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
Molecular FormulaC25H20FN7O
Molecular Weight453.5
XLogP4
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity684
SMILES
CN1C=C(C=N1)C2=CC3=C(C=C2)C(=NC=N3)NC4=CC(=CC=C4)NC(=O)NC5=CC(=CC=C5)F
InChI
InChI=1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)
InChIKey
CGDYRZUPKPBLND-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-Fluorophenyl)-3-(3-((7-(1-methyl-1H-pyrazol-4-yl)quinazolin-4-yl)amino)phenyl)urea
CAS: 2682114-54-9
CID: 154573766
Formula: C25H20FN7O
MW: 453.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.5
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass453.17133645
Monoisotopic Mass453.17133645
Topological Polar Surface Area96.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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