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

C19H17ClN6O — CID 135387021

IUPAC2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCCC(C#N)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C19H17ClN6O/c1-3-12(9-21)11-26-17-8-13(4-5-16(17)25(2)19(26)27)24-15-6-7-23-18(20)14(15)10-22/h4-8,12H,3,11H2,1-2H3,(H,23,24)
InChIKeyOBTOXJVNGXNYAV-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.55
Rot. Bonds5

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

2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 135387021) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
PubChem CID135387021
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCCC(C#N)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C19H17ClN6O/c1-3-12(9-21)11-26-17-8-13(4-5-16(17)25(2)19(26)27)24-15-6-7-23-18(20)14(15)10-22/h4-8,12H,3,11H2,1-2H3,(H,23,24)
InChIKeyOBTOXJVNGXNYAV-UHFFFAOYSA-N
XLogP3.55
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.55
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-Chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386866
2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386741
2-Chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
CID 146020594
2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 146020597
2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 146035908
5-[(3-Chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386382
5-[(2,3-Dichloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135385997
2-chloro-4-[[3-[(3S)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386944
4-[(3-Butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile
CID 155536551
2-Chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 155543278
2-[(1,3-Dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
CID 72105690
5-[(3,5-Dichloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135387414

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 135387021) is 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is CCC(C#N)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21.
What is the InChIKey of 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The InChIKey is OBTOXJVNGXNYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-3-12(9-21)11-26-17-8-13(4-5-16(17)25(2)19(26)27)24-15-6-7-23-18(20)14(15)10-22/h4-8,12H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 380.84 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135387021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).