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PKCiota-IN-2

CAT: 0127-BUP08252-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08252-01Size:2 mg
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CAS Number
2230055-52-2
Synonyms
PKCiota-IN-49
Purity
=98%
Smiles
O(C)C1=C(C2=C3N(N=C2)C=CC(=C3)C4=C5C(=NC=C4)NC=C5)C=C6C(=C1)CCNC6

Chemical Information

PKCiota-IN-2
CAS Number2230055-52-2
PubChem CID138393053
IUPAC Name6-methoxy-7-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
Molecular FormulaC24H21N5O
Molecular Weight395.5
XLogP3.1
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity604
SMILES
COC1=C(C=C2CNCCC2=C1)C3=C4C=C(C=CN4N=C3)C5=C6C=CNC6=NC=C5
InChI
InChI=1S/C24H21N5O/c1-30-23-12-15-2-6-25-13-17(15)10-20(23)21-14-28-29-9-5-16(11-22(21)29)18-3-7-26-24-19(18)4-8-27-24/h3-5,7-12,14,25H,2,6,13H2,1H3,(H,26,27)
InChIKey
PHOVPHVCAJYUNY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PKCiota-IN-2
CAS: 2230055-52-2
CID: 138393053
Formula: C24H21N5O
MW: 395.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass395.17461031
Monoisotopic Mass395.17461031
Topological Polar Surface Area67.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity604
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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Alternative Products

CatalogName
T9863-01PKCiota-IN-2
HY-122858A-01PKCiota-IN-2 (formic)
M16985PKCiota-IN-51
M16982PKCiota-IN-49
GTR19212537-01PKCiota-IN-1
H 038-0052'- , 2''-, 2''', 2'''', 2''''', 2''''''- Hexadeoxy- 2'-, 2'', 2''', 2'''', 2''''', 2''''''- hexafluoro- cyclic hexaadenosine monophosphate (2',2'',2''',2'''',2''''',2''''''-Hexa-F-c-hexadAMP / cFA6), sodium salt
290342-012,2,2-Trifluoroethyl 2,5-bis (2,2,2-trifluoroethoxy) benzoate
TRC-T790240-50MG2,2,2-Trifluoroethyl 2-Hydroxy-5-(2,2,2-trifluoroethoxy)benzoate
TRC-T790200-100MG2,2,2-Trifluoroethyl 2,5-Bis(2,2,2-trifluoroethoxy)benzoate
290343-012,2,2-Trifluoroethyl 2-hydroxy-5- (2,2,2-trifluoroethoxy) benzoate

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