4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C16H20N4 — CID 67278046

IUPAC4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESC[C@@H]1CCCC[C@@H]1N(C)c1ccnc2[nH]cc(C#N)c12
InChIInChI=1S/C16H20N4/c1-11-5-3-4-6-13(11)20(2)14-7-8-18-16-15(14)12(9-17)10-19-16/h7-8,10-11,13H,3-6H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyFOSHBGSUPRECBY-YPMHNXCESA-N
MW268.36 g/mol
LogP3.45
Rot. Bonds2

About 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 67278046) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID67278046
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESC[C@@H]1CCCC[C@@H]1N(C)c1ccnc2[nH]cc(C#N)c12
InChIInChI=1S/C16H20N4/c1-11-5-3-4-6-13(11)20(2)14-7-8-18-16-15(14)12(9-17)10-19-16/h7-8,10-11,13H,3-6H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyFOSHBGSUPRECBY-YPMHNXCESA-N
XLogP3.45
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 67278046) is 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is C[C@@H]1CCCC[C@@H]1N(C)c1ccnc2[nH]cc(C#N)c12.
What is the InChIKey of 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is FOSHBGSUPRECBY-YPMHNXCESA-N. The full InChI is InChI=1S/C16H20N4/c1-11-5-3-4-6-13(11)20(2)14-7-8-18-16-15(14)12(9-17)10-19-16/h7-8,10-11,13H,3-6H2,1-2H3,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 67278046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).