Tofacitinib impurity

CAT: 0926-IT182479-02Size: 2 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-IT182479-02Size:2 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1640972-35-5

Smiles

CC1CCN (CC1N (C) C2=NC=NC3=C2CCN3) C (=O) CC#N

Molecular Weight

314.39 g/mol

Controlled

Chemical Information

3-((3R,4R)-3-((6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile

CAS Number	1640972-35-5
PubChem CID	67965295
IUPAC Name	3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
Molecular Formula	C16H22N6O
Molecular Weight	314.39
XLogP	1.4
Topological Polar Surface Area	85.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	488

SMILES

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2CCN3)C(=O)CC#N

InChI

InChI=1S/C16H22N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h10-11,13H,3-5,7-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1

InChIKey

PEURVXMHTIUQCG-YPMHNXCESA-N

Chemical Structure

2D Structure

CAS: 1640972-35-5

CID: 67965295

Formula: C16H22N6O

MW: 314.39

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.39
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	314.18550935
Monoisotopic Mass	314.18550935
Topological Polar Surface Area	85.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
QQC97235-01	Tofacitinib dihydro impurity
FT32555-01	Tofacitinib
BT163661-01	Tofacitinib citrate
STB57847-01	(3S,4S) -Tofacitinib
STB57848-01	(3S,4R) -Tofacitinib
STB57846-01	(3R,4S) -Tofacitinib
RPC76100-01	(3S,4S) -2-Chloro-Tofacitinib
KLB13369-01	Impurity of calcipotriol
IP182103	Pravastatin impurity A
IN167105-01	Naltrexone impurity A

Catalog	Name
RM-T060301-01	Tofacitinib Impurity A
CS-T-88424	Tofacitinib Benzyl Impurity
CS-RS-00137	Tofacitinib Impurity 59
CS-O-57488	Tofacitinib Impurity 67
CS-O-54081	Tofacitinib Butyl Impurity
CS-O-46779	Tofacitinib Diasteromeric impurity
CS-O-40535	Tofacitinib Impurity 16
CS-EO-02225	Tofacitinib Hydroxy Impurity
CS-DN-00028	Tofacitinib- Keto Impurity
CS-AQ-00042	Tofacitinib impurity N