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

C14H16N6O — CID 134537158

IUPAC3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1
InChIInChI=1S/C14H16N6O/c1-19(10-4-7-20(8-10)12(21)2-5-15)14-11-3-6-16-13(11)17-9-18-14/h3,6,9-10H,2,4,7-8H2,1H3,(H,16,17,18)/t10-/m1/s1
InChIKeyNSQLMHCVPLHMQU-SNVBAGLBSA-N
MW284.32 g/mol
LogP0.91
Rot. Bonds3

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

3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 134537158) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID134537158
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1
InChIInChI=1S/C14H16N6O/c1-19(10-4-7-20(8-10)12(21)2-5-15)14-11-3-6-16-13(11)17-9-18-14/h3,6,9-10H,2,4,7-8H2,1H3,(H,16,17,18)/t10-/m1/s1
InChIKeyNSQLMHCVPLHMQU-SNVBAGLBSA-N
XLogP0.91
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 134537158) is 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is NSQLMHCVPLHMQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N6O/c1-19(10-4-7-20(8-10)12(21)2-5-15)14-11-3-6-16-13(11)17-9-18-14/h3,6,9-10H,2,4,7-8H2,1H3,(H,16,17,18)/t10-/m1/s1.
What are the key properties of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 284.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 134537158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).