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Dot1L-IN-1 5mg

CAT: 0628-A12552-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A12552-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2088518-50-5

Chemical Information

2-(((2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl)carbamoyl)amino)-N-(3-(methyl((3R)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-3-yl)amino)propyl)acetamide
CAS Number2088518-50-5
PubChem CID124222436
IUPAC Name2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
Molecular FormulaC32H36ClN9O2S
Molecular Weight646.2
XLogP5.1
Topological Polar Surface Area159
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity998
SMILES
CC1=C(C=CC=N1)C2=C(SC3=C2C=C(C=C3)NC(=O)NCC(=O)NCCCN(C)[C@@H]4CCCN(C4)C5=NC=NC6=C5C=CN6)Cl
InChI
InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-11,13,16,19,22H,4-6,12,14-15,17-18H2,1-2H3,(H,35,43)(H,36,38,39)(H2,37,40,44)/t22-/m1/s1
InChIKey
XASXTBSHBDYHAT-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of 2-(((2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl)carbamoyl)amino)-N-(3-(methyl((3R)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-3-yl)amino)propyl)acetamide
CAS: 2088518-50-5
CID: 124222436
Formula: C32H36ClN9O2S
MW: 646.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight646.2
XLogP35.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass645.2401203
Monoisotopic Mass645.2401203
Topological Polar Surface Area159 Ų
Heavy Atom Count45
Formal Charge0
Complexity998
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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