N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide

C16H20N6O2 — CID 134786206

IUPACN-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1[N+](C)([O-])c1ncnc2[nH]ccc12
InChIInChI=1S/C16H20N6O2/c1-11-5-8-21(14(23)3-6-17)9-13(11)22(2,24)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+,22?/m1/s1
InChIKeyBKXHGXXDZRQCDL-YZQUQHLXSA-N
MW328.38 g/mol
LogP1.54
Rot. Bonds3

About N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide

N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide (PubChem CID 134786206) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide
PubChem CID134786206
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC NameN-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1[N+](C)([O-])c1ncnc2[nH]ccc12
InChIInChI=1S/C16H20N6O2/c1-11-5-8-21(14(23)3-6-17)9-13(11)22(2,24)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+,22?/m1/s1
InChIKeyBKXHGXXDZRQCDL-YZQUQHLXSA-N
XLogP1.54
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537185
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221
3-[(4R)-4-methyl-3-[(5-methyl-3-oxohex-4-enyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 58263645
[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)azanium
CID 163711068
bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159719643
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 58263523
1-[2-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]cyclopropane-1-carbonitrile
CID 126513932
3-[(3R)-3-[cyclopropylmethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537085
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile)
CID 167673857

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide?
The IUPAC name of N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide (CID 134786206) is N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide.
What is the SMILES notation for N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide?
The canonical SMILES for N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1[N+](C)([O-])c1ncnc2[nH]ccc12.
What is the InChIKey of N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide?
The InChIKey is BKXHGXXDZRQCDL-YZQUQHLXSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-11-5-8-21(14(23)3-6-17)9-13(11)22(2,24)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+,22?/m1/s1.
What are the key properties of N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide?
N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide has a molecular weight of 328.38 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide is sourced from PubChem (CID 134786206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).