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CHMFL-BTK-01 1mg

CAT: 0628-A12538-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A12538-1Size:1 mg
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CAS Number
2095280-64-9

Chemical Information

N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide

structure in first source

CAS Number2095280-64-9
PubChem CID129896681
IUPAC Name4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
Molecular FormulaC38H41N5O5
Molecular Weight647.8
XLogP5.6
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count48
Formal Charge0
Complexity1270
SMILES
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CN(C(=O)C(=C3)NC4=CC(=C(C=C4)C(=O)N5CCOCC5)NC(=O)C=C)C
InChI
InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
InChIKey
UBXBHXGYYBYXOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide
CAS: 2095280-64-9
CID: 129896681
Formula: C38H41N5O5
MW: 647.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight647.8
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass647.31076943
Monoisotopic Mass647.31076943
Topological Polar Surface Area120 Ų
Heavy Atom Count48
Formal Charge0
Complexity1270
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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