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TL13-22

CAT: 0127-BUP21200-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21200-01Size:1 mg
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CAS Number
2229036-65-9
Synonyms
TL 13-22
Purity
=98%
Smiles
O=C1C=2C=CC=C(NCC(=O)NCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(=N5)NC=6C=CC=CC6S(=O)(=O)C(C)C)C(OC)=C4)CC3)C2C(=O)N1C7C(=O)NCCC7

Chemical Information

N-(2-(2-(2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)ethoxy)ethoxy)ethyl)-2-((1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindolin-4-yl)amino)acetamide
CAS Number2229036-65-9
PubChem CID138991783
IUPAC NameN-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide
Molecular FormulaC45H55ClN10O9S
Molecular Weight947.5
XLogP5.2
Topological Polar Surface Area234
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count21
Heavy Atom Count66
Formal Charge0
Complexity1720
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C6=O)C7CCCNC7=O)OC
InChI
InChI=1S/C45H55ClN10O9S/c1-29(2)66(61,62)38-12-5-4-9-34(38)51-41-32(46)27-50-45(53-41)52-33-14-13-30(26-37(33)63-3)55-19-17-54(18-20-55)21-23-65-25-24-64-22-16-47-39(57)28-49-35-10-6-8-31-40(35)44(60)56(43(31)59)36-11-7-15-48-42(36)58/h4-6,8-10,12-14,26-27,29,36,49H,7,11,15-25,28H2,1-3H3,(H,47,57)(H,48,58)(H2,50,51,52,53)
InChIKey
JVBGYTWMZKXATO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(2-(2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)ethoxy)ethoxy)ethyl)-2-((1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindolin-4-yl)amino)acetamide
CAS: 2229036-65-9
CID: 138991783
Formula: C45H55ClN10O9S
MW: 947.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight947.5
XLogP35.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count21
Exact Mass946.3562722
Monoisotopic Mass946.3562722
Topological Polar Surface Area234 Ų
Heavy Atom Count66
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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