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CD532 50mg

CAT: 0628-A24088-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A24088-50Size:50 mg
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CAS Number
1639009-81-6

Chemical Information

1-[4-({4-[(5-cyclopentyl-1H-pyrazol-3-yl)imino]-1,4-dihydropyrimidin-2-yl}amino)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

CD532 is a member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3. It has a role as an antineoplastic agent. It is a member of phenylureas, a member of cyclopentanes, a member of pyrazoles, an aminopyrimidine and a secondary amino compound.

CAS Number1639009-81-6
PubChem CID77232197
IUPAC Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Molecular FormulaC26H25F3N8O
Molecular Weight522.5
XLogP5.7
Topological Polar Surface Area120
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity759
SMILES
C1CCC(C1)C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC=C(C=C4)NC(=O)NC5=CC=CC(=C5)C(F)(F)F
InChI
InChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)
InChIKey
GBMIFBVLJSCVJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[4-({4-[(5-cyclopentyl-1H-pyrazol-3-yl)imino]-1,4-dihydropyrimidin-2-yl}amino)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CAS: 1639009-81-6
CID: 77232197
Formula: C26H25F3N8O
MW: 522.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP35.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass522.21034194
Monoisotopic Mass522.21034194
Topological Polar Surface Area120 Ų
Heavy Atom Count38
Formal Charge0
Complexity759
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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