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JBJ-03-142-02

CAT: 0926-THD80631-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-THD80631-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2068806-31-3
Smiles
CN1C=C (C=N1) NC2=NC=CC (=N2) N (C3=CC=CC (=C3) NC (=O) C=C) C (=O) OCC4=CC=C (C=C4) F
Molecular Formula
C25H22FN7O3
Molecular Weight
487.5 g/mol
Controlled
No

Chemical Information

4-Fluorobenzyl (3-acrylamidophenyl)(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)carbamate
CAS Number2068806-31-3
PubChem CID126496758
IUPAC Name(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
Molecular FormulaC25H22FN7O3
Molecular Weight487.5
XLogP3.4
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity751
SMILES
CN1C=C(C=N1)NC2=NC=CC(=N2)N(C3=CC=CC(=C3)NC(=O)C=C)C(=O)OCC4=CC=C(C=C4)F
InChI
InChI=1S/C25H22FN7O3/c1-3-23(34)29-19-5-4-6-21(13-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-12-27-24(31-22)30-20-14-28-32(2)15-20/h3-15H,1,16H2,2H3,(H,29,34)(H,27,30,31)
InChIKey
IFRXGTCPIGRGHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Fluorobenzyl (3-acrylamidophenyl)(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)carbamate
CAS: 2068806-31-3
CID: 126496758
Formula: C25H22FN7O3
MW: 487.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass487.17681575
Monoisotopic Mass487.17681575
Topological Polar Surface Area114 Ų
Heavy Atom Count36
Formal Charge0
Complexity751
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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