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

C14H18N6 — CID 134537114

IUPAC3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(CCC#N)C1
InChIInChI=1S/C14H18N6/c1-19(11-4-8-20(9-11)7-2-5-15)14-12-3-6-16-13(12)17-10-18-14/h3,6,10-11H,2,4,7-9H2,1H3,(H,16,17,18)/t11-/m1/s1
InChIKeyXGOICDWPNSNWBF-LLVKDONJSA-N
MW270.34 g/mol
LogP1.38
Rot. Bonds4

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

3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile (PubChem CID 134537114) has the molecular formula C14H18N6 and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile
PubChem CID134537114
Molecular FormulaC14H18N6
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(CCC#N)C1
InChIInChI=1S/C14H18N6/c1-19(11-4-8-20(9-11)7-2-5-15)14-12-3-6-16-13(12)17-10-18-14/h3,6,10-11H,2,4,7-9H2,1H3,(H,16,17,18)/t11-/m1/s1
InChIKeyXGOICDWPNSNWBF-LLVKDONJSA-N
XLogP1.38
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.38
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]propanenitrile?
The IUPAC name of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile (CID 134537114) is 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(CCC#N)C1.
What is the InChIKey of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile?
The InChIKey is XGOICDWPNSNWBF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N6/c1-19(11-4-8-20(9-11)7-2-5-15)14-12-3-6-16-13(12)17-10-18-14/h3,6,10-11H,2,4,7-9H2,1H3,(H,16,17,18)/t11-/m1/s1.
What are the key properties of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile?
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]propanenitrile has a molecular weight of 270.34 g/mol, XLogP of 1.38, 4 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]propanenitrile is sourced from PubChem (CID 134537114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).