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I-BET567 1mg

CAT: 0628-A24408-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A24408-1Size:1 mg
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CAS Number
1887237-54-8

Chemical Information

(2S,4R)-1-Acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
CAS Number1887237-54-8
PubChem CID118948181
IUPAC Name(2S,4R)-1-acetyl-4-[(5-chloropyrimidin-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
Molecular FormulaC17H18ClN5O2
Molecular Weight359.8
XLogP1.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity511
SMILES
C[C@H]1C[C@H](C2=C(N1C(=O)C)C=CC(=C2)C(=O)N)NC3=NC=C(C=N3)Cl
InChI
InChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1
InChIKey
KNBYFXZNSOENGW-LKFCYVNXSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-Acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
CAS: 1887237-54-8
CID: 118948181
Formula: C17H18ClN5O2
MW: 359.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.8
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass359.1149025
Monoisotopic Mass359.1149025
Topological Polar Surface Area101 Ų
Heavy Atom Count25
Formal Charge0
Complexity511
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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