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PD-1-IN-22

CAT: 0607-BA6161-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6161-1Size:1 mg
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CAS Number
2349372-98-9
Molecular Formula
C25H25N5O4
Molecular Weight
459.50
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CAS Number2349372-98-9
PubChem CID138454801
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
Molecular FormulaC25H25N5O4
Molecular Weight459.5
XLogP2.4
Topological Polar Surface Area110
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity684
SMILES
CC1=C(C=CC=C1NC(=O)C2=CC(=CN3C2=NN=C3)CNCCO)C4=CC5=C(C=C4)OCCO5
InChI
InChI=1S/C25H25N5O4/c1-16-19(18-5-6-22-23(12-18)34-10-9-33-22)3-2-4-21(16)28-25(32)20-11-17(13-26-7-8-31)14-30-15-27-29-24(20)30/h2-6,11-12,14-15,26,31H,7-10,13H2,1H3,(H,28,32)
InChIKey
IWOBHQNCHHSQSY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6-[(2-hydroxyethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CAS: 2349372-98-9
CID: 138454801
Formula: C25H25N5O4
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass459.19065430
Monoisotopic Mass459.19065430
Topological Polar Surface Area110 Ų
Heavy Atom Count34
Formal Charge0
Complexity684
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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A18434-5PD-1-IN-22 5mg
A18434-500PD-1-IN-22 500mg
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