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Tofacitinib impurity N

CAT: 0572-TRC-T528020-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T528020-1MGSize:1 mg
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CAS Number
1260614-73-0
Synonyms
N-Methyl-N-((3S,4S)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
C[C@H]1CCNC[C@H]1N(C)c2ncnc3[nH]ccc23
Molecular Formula
C13H19N5
Molecular Weight
245.32
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N-methyl-N-((3S,4S)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CAS Number1260614-73-0
PubChem CID44630606
IUPAC NameN-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Molecular FormulaC13H19N5
Molecular Weight245.32
XLogP1.7
Topological Polar Surface Area56.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity285
SMILES
C[C@H]1CCNC[C@H]1N(C)C2=NC=NC3=C2C=CN3
InChI
InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m0/s1
InChIKey
XRIARWQZLGCQDM-GXSJLCMTSA-N
Chemical Structure
2D Structure
2D structure of N-methyl-N-((3S,4S)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CAS: 1260614-73-0
CID: 44630606
Formula: C13H19N5
MW: 245.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.32
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass245.16404563
Monoisotopic Mass245.16404563
Topological Polar Surface Area56.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity285
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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