(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile

C16H20N6O — CID 9966538

IUPAC3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C[C@H]1N(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)/t11-,13-/m1/s1
InChIKeyUJLAWZDWDVHWOW-DGCLKSJQSA-N
MW312.37 g/mol
LogP1.50
Rot. Bonds3

About (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile

(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile (PubChem CID 9966538) has the molecular formula C16H20N6O and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile
PubChem CID9966538
Molecular FormulaC16H20N6O
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C[C@H]1N(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)/t11-,13-/m1/s1
InChIKeyUJLAWZDWDVHWOW-DGCLKSJQSA-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

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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
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US9617258, Example 11
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US9617258, Example 14
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US9617258, Example 12
CID 118116131

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile?
The IUPAC name of (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile (CID 9966538) is 3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile?
The canonical SMILES for (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile is C[C@@H]1CCN(C[C@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.
What is the InChIKey of (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile?
The InChIKey is UJLAWZDWDVHWOW-DGCLKSJQSA-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)/t11-,13-/m1/s1.
What are the key properties of (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile?
(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile 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 (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile is sourced from PubChem (CID 9966538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).