racemic-Tasocitinib

C16H20N6O — CID 9818231

IUPAC3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChIInChI=1S/C16H20N6O/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/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)
InChIKeyUJLAWZDWDVHWOW-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.50
Rot. Bonds3

About racemic-Tasocitinib

racemic-Tasocitinib (PubChem CID 9818231) has the molecular formula C16H20N6O and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Nameracemic-Tasocitinib
PubChem CID9818231
Molecular FormulaC16H20N6O
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChIInChI=1S/C16H20N6O/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/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)
InChIKeyUJLAWZDWDVHWOW-UHFFFAOYSA-N
XLogP1.50
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity488

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tofacitinib
CID 9926791
Ritlecitinib
CID 118115473
Delgocitinib
CID 50914062
PF-956980
CID 53344620
CP-690,550
CID 54592163
4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 18008465
Jak3-IN-7
CID 50913620
rac-1-((3aR,7aR)-1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)hexahydro-1H-pyrrolo[2,3-c]pyridin-6(2H)-yl)prop-2-en-1-one
CID 118115537
US9617258, Example 11
CID 118115600
US9617258, Example 14
CID 118115718
US9617258, Example 12
CID 118116131
(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 122432200

Frequently Asked Questions

What is the IUPAC name of racemic-Tasocitinib?
The IUPAC name of racemic-Tasocitinib (CID 9818231) is 3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for racemic-Tasocitinib?
The canonical SMILES for racemic-Tasocitinib is CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.
What is the InChIKey of racemic-Tasocitinib?
The InChIKey is UJLAWZDWDVHWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/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/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of racemic-Tasocitinib?
racemic-Tasocitinib has a molecular weight of 312.37 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for racemic-Tasocitinib is sourced from PubChem (CID 9818231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).