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

C16H22N6O — CID 67965295

IUPAC3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1CCN2
InChIInChI=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
InChIKeyPEURVXMHTIUQCG-YPMHNXCESA-N
MW314.39 g/mol
LogP1.03
Rot. Bonds3

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

3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 67965295) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID67965295
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1CCN2
InChIInChI=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
InChIKeyPEURVXMHTIUQCG-YPMHNXCESA-N
XLogP1.03
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 67965295) is 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1CCN2.
What is the InChIKey of 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is PEURVXMHTIUQCG-YPMHNXCESA-N. The full InChI is 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.
What are the key properties of 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 314.39 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 67965295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).