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

C17H24N6O — CID 163633950

IUPAC3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile
SMILESC[C@@H]1CCN(COCCC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C17H24N6O/c1-13-5-8-23(12-24-9-3-6-18)10-15(13)22(2)17-14-4-7-19-16(14)20-11-21-17/h4,7,11,13,15H,3,5,8-10,12H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
InChIKeyHYMGEWOAJPYVFW-HIFRSBDPSA-N
MW328.42 g/mol
LogP1.99
Rot. Bonds6

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

3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile (PubChem CID 163633950) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile.

Molecular Properties

Compound Name3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile
PubChem CID163633950
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile
SMILESC[C@@H]1CCN(COCCC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C17H24N6O/c1-13-5-8-23(12-24-9-3-6-18)10-15(13)22(2)17-14-4-7-19-16(14)20-11-21-17/h4,7,11,13,15H,3,5,8-10,12H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
InChIKeyHYMGEWOAJPYVFW-HIFRSBDPSA-N
XLogP1.99
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile?
The IUPAC name of 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile (CID 163633950) is 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile.
What is the SMILES notation for 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile?
The canonical SMILES for 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile is C[C@@H]1CCN(COCCC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile?
The InChIKey is HYMGEWOAJPYVFW-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H24N6O/c1-13-5-8-23(12-24-9-3-6-18)10-15(13)22(2)17-14-4-7-19-16(14)20-11-21-17/h4,7,11,13,15H,3,5,8-10,12H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1.
What are the key properties of 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile?
3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile has a molecular weight of 328.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methoxy]propanenitrile is sourced from PubChem (CID 163633950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).