EC 144

CAT: 0926-LLB39780-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-LLB39780-04Size:100 mg

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CAS Number

911397-80-3

Smiles

CC1=CN=C (C (=C1OC) C) CN2C=C (C3=C2N=C (N=C3Cl) N) C#CCC (C) (C) O

Molecular Formula

C21H24ClN5O2

Molecular Weight

413.9 g/mol

Controlled

Chemical Information

5-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylpent-4-yn-2-ol

CAS Number	911397-80-3
PubChem CID	11517212
IUPAC Name	5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol
Molecular Formula	C21H24ClN5O2
Molecular Weight	413.9
XLogP	3.1
Topological Polar Surface Area	99.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	635

SMILES

CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)C#CCC(C)(C)O

InChI

InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)

InChIKey

VOASEWXFCTZRDF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 911397-80-3

CID: 11517212

Formula: C21H24ClN5O2

MW: 413.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	413.9
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	413.1618527
Monoisotopic Mass	413.1618527
Topological Polar Surface Area	99.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	635
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FMD93579-01	Fab-144
FP33592-01	UR 144
IYA03791-01	EC 17
FE183323-01	EC-18
KPC41400-01	EC 1167
CRB1001692-01	EC dipeptide
EEA56141-01	EC 23
PG16982-01	GPC3 (144-152)
VHC57742-01	5-Chloro-ur-144
BIC36933-01	Ur-144 N-pentanoic acid metabolite

Catalog	Name
303-150	Riboclear (RNA Cleanup)
TBS10485-100	Tribio InVivoMAb Anti-Mouse TIGIT & PD-L1 Bispecific Antibody
TBS10191-1mg	Tetrahydrocannabinol (THC) Monoclonal Antibody
TBI3024-25MG	Ac-Leu-Leu-Nle-CHO (ALLN), Calpain inhibitor
122-101	ExgeneTM Forensic SV mini
TBS10483-100	Tribio InVivoMAb Anti-Mouse PD-L1 & CD28 Bispecific Antibody
TBS10183-1mg	Monoclonal Anti-Thyroid Stimulating Hormone (TSH) Antibody
TBS10340-0.5MG	InVivo Mouse IgG1 Isotype Control Antibody
121-220	Exfection Plasmid EF (Exdotoxin Free, Midi)
TBS10482-100	Tribio InVivoMAb Anti-Mouse PD-L1 & OX40 Bispecific Antibody