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R-10015 25mg

CAT: 0628-A18806-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A18806-25Size:25 mg
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CAS Number
2097938-51-5

Chemical Information

1H-Benzimidazole-6-carboxylic acid, 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-, methyl ester
CAS Number2097938-51-5
PubChem CID129896912
IUPAC Namemethyl 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
Molecular FormulaC20H19ClN6O2
Molecular Weight410.9
XLogP3.4
Topological Polar Surface Area99.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity604
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(N2)C3CCN(CC3)C4=NC=NC5=C4C(=CN5)Cl
InChI
InChI=1S/C20H19ClN6O2/c1-29-20(28)12-2-3-14-15(8-12)26-17(25-14)11-4-6-27(7-5-11)19-16-13(21)9-22-18(16)23-10-24-19/h2-3,8-11H,4-7H2,1H3,(H,25,26)(H,22,23,24)
InChIKey
MGRJCGXCUUCOQG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Benzimidazole-6-carboxylic acid, 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-, methyl ester
CAS: 2097938-51-5
CID: 129896912
Formula: C20H19ClN6O2
MW: 410.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.9
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass410.1258016
Monoisotopic Mass410.1258016
Topological Polar Surface Area99.8 Ų
Heavy Atom Count29
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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