2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile

C26H32N6O — CID 149081172

IUPAC2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
SMILESCN1C[C@@H]2C[C@H]1CN2Cc1ccc(C#N)c(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1
InChIInChI=1S/C26H32N6O/c1-26(2,3)16-32-23-9-8-22(28-24(23)30(5)25(32)33)21-10-17(6-7-18(21)12-27)13-31-15-19-11-20(31)14-29(19)4/h6-10,19-20H,11,13-16H2,1-5H3/t19-,20-/m0/s1
InChIKeyQQIWUTQVAZRQMH-PMACEKPBSA-N
MW444.58 g/mol
LogP3.21
Rot. Bonds4

About 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile

2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile (PubChem CID 149081172) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
PubChem CID149081172
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
SMILESCN1C[C@@H]2C[C@H]1CN2Cc1ccc(C#N)c(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1
InChIInChI=1S/C26H32N6O/c1-26(2,3)16-32-23-9-8-22(28-24(23)30(5)25(32)33)21-10-17(6-7-18(21)12-27)13-31-15-19-11-20(31)14-29(19)4/h6-10,19-20H,11,13-16H2,1-5H3/t19-,20-/m0/s1
InChIKeyQQIWUTQVAZRQMH-PMACEKPBSA-N
XLogP3.21
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile
CID 123983604
[(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid
CID 89497717
3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile
CID 54761230
5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 86691860
3-[1-(2-fluoro-2-methylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile
CID 54761053
2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6-methoxybenzonitrile
CID 89497472
1-(2,2-dimethylpropyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 54761056
1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 86691836
3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 54761748
1-(2,2-dimethylpropyl)-3-methyl-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)imidazo[4,5-b]pyridin-2-one
CID 54761226
1-(2,2-dimethylpropyl)-3-methyl-5-(6-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one
CID 71135235
5-[6-(dimethylamino)-3-pyridinyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761749

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile (CID 149081172) is 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile is CN1C[C@@H]2C[C@H]1CN2Cc1ccc(C#N)c(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The InChIKey is QQIWUTQVAZRQMH-PMACEKPBSA-N. The full InChI is InChI=1S/C26H32N6O/c1-26(2,3)16-32-23-9-8-22(28-24(23)30(5)25(32)33)21-10-17(6-7-18(21)12-27)13-31-15-19-11-20(31)14-29(19)4/h6-10,19-20H,11,13-16H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile has a molecular weight of 444.58 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 149081172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).