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

C20H22ClN5O2 — CID 135386872

IUPAC2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCCC(C)(O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C20H22ClN5O2/c1-4-20(2,28)8-10-26-17-11-13(5-6-16(17)25(3)19(26)27)24-15-7-9-23-18(21)14(15)12-22/h5-7,9,11,28H,4,8,10H2,1-3H3,(H,23,24)
InChIKeyJPLDIOHUXNKFSE-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.55
Rot. Bonds6

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

2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 135386872) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
PubChem CID135386872
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCCC(C)(O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C20H22ClN5O2/c1-4-20(2,28)8-10-26-17-11-13(5-6-16(17)25(3)19(26)27)24-15-7-9-23-18(21)14(15)12-22/h5-7,9,11,28H,4,8,10H2,1-3H3,(H,23,24)
InChIKeyJPLDIOHUXNKFSE-UHFFFAOYSA-N
XLogP3.55
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 135386872) is 2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is CCC(C)(O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21.
What is the InChIKey of 2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The InChIKey is JPLDIOHUXNKFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-4-20(2,28)8-10-26-17-11-13(5-6-16(17)25(3)19(26)27)24-15-7-9-23-18(21)14(15)12-22/h5-7,9,11,28H,4,8,10H2,1-3H3,(H,23,24).
What are the key properties of 2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[3-(3-hydroxy-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 399.88 g/mol, XLogP of 3.55, 6 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-3-methylpentyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135386872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).