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

C20H21ClN6O — CID 53312325

IUPAC2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(Cl)nc21
InChIInChI=1S/C20H21ClN6O/c1-25-19-18(16(9-17(21)24-19)26-8-4-7-15(23)12-26)27(20(25)28)11-14-6-3-2-5-13(14)10-22/h2-3,5-6,9,15H,4,7-8,11-12,23H2,1H3/t15-/m1/s1
InChIKeyWVXJEVYRQBPFTG-OAHLLOKOSA-N
MW396.88 g/mol
LogP2.24
Rot. Bonds3

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

2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 53312325) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID53312325
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(Cl)nc21
InChIInChI=1S/C20H21ClN6O/c1-25-19-18(16(9-17(21)24-19)26-8-4-7-15(23)12-26)27(20(25)28)11-14-6-3-2-5-13(14)10-22/h2-3,5-6,9,15H,4,7-8,11-12,23H2,1H3/t15-/m1/s1
InChIKeyWVXJEVYRQBPFTG-OAHLLOKOSA-N
XLogP2.24
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-3-methyl-7-[3-(2-methylpropyl)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 123300131
2-[[7-(3-aminopiperidin-1-yl)-5-(dimethylamino)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 70975546
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 118712519
2-[[7-(3-aminopiperidin-1-yl)-3-methyl-2-oxo-5-(trifluoromethyl)imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 77473662
tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 89179023
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
7-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-3-methyl-1-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-one
CID 135161427
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide
CID 71495761
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[(3-methyl-2-oxo-7-piperidin-1-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzonitrile
CID 123666107

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile (CID 53312325) is 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile is Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(Cl)nc21.
What is the InChIKey of 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is WVXJEVYRQBPFTG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-25-19-18(16(9-17(21)24-19)26-8-4-7-15(23)12-26)27(20(25)28)11-14-6-3-2-5-13(14)10-22/h2-3,5-6,9,15H,4,7-8,11-12,23H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 396.88 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 53312325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).