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CHMFL-ABL-053

CAT: 0013-GTR19201550-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201550-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CHMFL-ABL-053
CAS Number
1808287-83-3
Field of Research
Cardiovascular Research, Signal Transduction
Smiles
N (C=1N=C (NC) C (C (NC2=CC (NC (=O) C3=CC (C (F) (F) F) =CC=C3) =CC=C2C) =O) =CN1) C4=CC (N) =C (C) C=C4
Molecular Formula
C28H26F3N7O2
Molecular Weight
549.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-((3-amino-4-methylphenyl)amino)-N-(2-methyl-5-(3-(trifluoromethyl)benzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide

a protein kinase inhibitor; structure in first source

CAS Number1808287-83-3
PubChem CID122634050
IUPAC Name2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
Molecular FormulaC28H26F3N7O2
Molecular Weight549.5
XLogP5.5
Topological Polar Surface Area134
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity862
SMILES
CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)NC)C(=O)NC3=C(C=CC(=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)C)N
InChI
InChI=1S/C28H26F3N7O2/c1-15-7-9-19(12-22(15)32)36-27-34-14-21(24(33-3)38-27)26(40)37-23-13-20(10-8-16(23)2)35-25(39)17-5-4-6-18(11-17)28(29,30)31/h4-14H,32H2,1-3H3,(H,35,39)(H,37,40)(H2,33,34,36,38)
InChIKey
GXMFPDCIAWSZFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((3-amino-4-methylphenyl)amino)-N-(2-methyl-5-(3-(trifluoromethyl)benzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide
CAS: 1808287-83-3
CID: 122634050
Formula: C28H26F3N7O2
MW: 549.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.5
XLogP35.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass549.21000758
Monoisotopic Mass549.21000758
Topological Polar Surface Area134 Ų
Heavy Atom Count40
Formal Charge0
Complexity862
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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