2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile

C20H22ClN5O2 — CID 135386950

IUPAC2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCC(Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21)C(C)(C)O
InChIInChI=1S/C20H22ClN5O2/c1-12(20(2,3)28)11-26-17-9-13(5-6-16(17)25(4)19(26)27)24-15-7-8-23-18(21)14(15)10-22/h5-9,12,28H,11H2,1-4H3,(H,23,24)
InChIKeyDQTZJZHORYSBKG-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.41
Rot. Bonds5

About 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 135386950) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
PubChem CID135386950
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCC(Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21)C(C)(C)O
InChIInChI=1S/C20H22ClN5O2/c1-12(20(2,3)28)11-26-17-9-13(5-6-16(17)25(4)19(26)27)24-15-7-8-23-18(21)14(15)10-22/h5-9,12,28H,11H2,1-4H3,(H,23,24)
InChIKeyDQTZJZHORYSBKG-UHFFFAOYSA-N
XLogP3.41
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 135386950) is 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is CC(Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21)C(C)(C)O.
What is the InChIKey of 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The InChIKey is DQTZJZHORYSBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12(20(2,3)28)11-26-17-9-13(5-6-16(17)25(4)19(26)27)24-15-7-8-23-18(21)14(15)10-22/h5-9,12,28H,11H2,1-4H3,(H,23,24).
What are the key properties of 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 399.88 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(3-hydroxy-2,3-dimethylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135386950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).