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GNF-7

CAT: 0127-BUP03705-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03705-05Size:50 mg
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CAS Number
839706-07-9
Synonyms
GNF7
Purity
=95%
Smiles
CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C

Chemical Information

N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide

a T315I-Bcr-Abl antagonist; structure in first source

CAS Number839706-07-9
PubChem CID11478363
IUPAC NameN-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC28H24F3N7O2
Molecular Weight547.5
XLogP4.3
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity908
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CN=C(C=C5)C
InChI
InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKey
SZNYUUZOQHNEKB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CAS: 839706-07-9
CID: 11478363
Formula: C28H24F3N7O2
MW: 547.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass547.19435752
Monoisotopic Mass547.19435752
Topological Polar Surface Area103 Ų
Heavy Atom Count40
Formal Charge0
Complexity908
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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