2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile

C21H24N6O — CID 53311222

IUPAC2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
SMILESCN[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1
InChIInChI=1S/C21H24N6O/c1-23-17-8-5-11-26(14-17)18-9-10-24-20-19(18)27(21(28)25(20)2)13-16-7-4-3-6-15(16)12-22/h3-4,6-7,9-10,17,23H,5,8,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyUNVQNTMANWDDQU-QGZVFWFLSA-N
MW376.46 g/mol
LogP1.84
Rot. Bonds4

About 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile

2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 53311222) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID53311222
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
SMILESCN[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1
InChIInChI=1S/C21H24N6O/c1-23-17-8-5-11-26(14-17)18-9-10-24-20-19(18)27(21(28)25(20)2)13-16-7-4-3-6-15(16)12-22/h3-4,6-7,9-10,17,23H,5,8,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyUNVQNTMANWDDQU-QGZVFWFLSA-N
XLogP1.84
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile (CID 53311222) is 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile is CN[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1.
What is the InChIKey of 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is UNVQNTMANWDDQU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N6O/c1-23-17-8-5-11-26(14-17)18-9-10-24-20-19(18)27(21(28)25(20)2)13-16-7-4-3-6-15(16)12-22/h3-4,6-7,9-10,17,23H,5,8,11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 376.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-7-[(3R)-3-(methylamino)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 53311222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).