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ASP2905

CAT: 0127-BUP03857-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03857-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
792184-90-8
Synonyms
ASP-2905
Purity
=95%
Smiles
Fc1ccc(Nc2nc(NCc3ncccn3)nc(Nc3ccccc3)n2)cc1

Chemical Information

N2-(4-fluorophenyl)-N4-phenyl-N6-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CAS Number792184-90-8
PubChem CID46913817
IUPAC Name2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
Molecular FormulaC20H17FN8
Molecular Weight388.4
XLogP4
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity463
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCC3=NC=CC=N3)NC4=CC=C(C=C4)F
InChI
InChI=1S/C20H17FN8/c21-14-7-9-16(10-8-14)26-20-28-18(24-13-17-22-11-4-12-23-17)27-19(29-20)25-15-5-2-1-3-6-15/h1-12H,13H2,(H3,24,25,26,27,28,29)
InChIKey
APYUZVKHUKMAIJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N2-(4-fluorophenyl)-N4-phenyl-N6-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CAS: 792184-90-8
CID: 46913817
Formula: C20H17FN8
MW: 388.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass388.15602074
Monoisotopic Mass388.15602074
Topological Polar Surface Area101 Ų
Heavy Atom Count29
Formal Charge0
Complexity463
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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