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N-7-Hydroxymethyl Baricitinib

CAT: 0572-TRC-E927985-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E927985-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1187595-89-6
Synonyms
3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl]- (ACI); 1-(Ethylsulfonyl)-3-[4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl]-3-azetidineacetonitrile (ACI)
Hazard Statement
No Data Available
Smiles
CCS(=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4c3ccn4CO
Molecular Formula
C17 H19 N7 O3 S
Molecular Weight
401.443
InChI
InChI=1S/C17H19N7O3S/c1-2-28(26,27)23-9-17(10-23,4-5-18)24-8-13(7-21-24)15-14-3-6-22(12-25)16(14)20-11-19-15/h3,6-8,11,25H,2,4,9-10,12H2,1H3
Additionnal Information
IUPAC name: 2-[1-ethylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
Shipping Conditions
Room Temperature

Chemical Information

1-(Ethylsulfonyl)-3-(4-(7-(hydroxymethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-azetidineacetonitrile
CAS Number1187595-89-6
PubChem CID57868848
IUPAC Name2-[1-ethylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
Molecular FormulaC17H19N7O3S
Molecular Weight401.4
XLogP-1.2
Topological Polar Surface Area138
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity727
SMILES
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CN(C4=NC=N3)CO
InChI
InChI=1S/C17H19N7O3S/c1-2-28(26,27)23-9-17(10-23,4-5-18)24-8-13(7-21-24)15-14-3-6-22(12-25)16(14)20-11-19-15/h3,6-8,11,25H,2,4,9-10,12H2,1H3
InChIKey
NZPUQTXPUDSOEF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(Ethylsulfonyl)-3-(4-(7-(hydroxymethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-azetidineacetonitrile
CAS: 1187595-89-6
CID: 57868848
Formula: C17H19N7O3S
MW: 401.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.4
XLogP3-1.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass401.12700867
Monoisotopic Mass401.12700867
Topological Polar Surface Area138 Ų
Heavy Atom Count28
Formal Charge0
Complexity727
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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