methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

C23H25ClN6O4 — CID 135386739

IUPACmethyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)N(C)C)nc(Cl)c3C#N)cc21
InChIInChI=1S/C23H25ClN6O4/c1-13(22(32)34-5)8-9-30-19-10-14(6-7-18(19)29(4)23(30)33)26-16-11-17(21(31)28(2)3)27-20(24)15(16)12-25/h6-7,10-11,13H,8-9H2,1-5H3,(H,26,27)
InChIKeyOYRJEIIQQAPCFL-UHFFFAOYSA-N
MW484.94 g/mol
LogP2.90
Rot. Bonds7

About methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (PubChem CID 135386739) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
PubChem CID135386739
Molecular FormulaC23H25ClN6O4
Molecular Weight484.94 g/mol
Exact Mass484.16
IUPAC Namemethyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)N(C)C)nc(Cl)c3C#N)cc21
InChIInChI=1S/C23H25ClN6O4/c1-13(22(32)34-5)8-9-30-19-10-14(6-7-18(19)29(4)23(30)33)26-16-11-17(21(31)28(2)3)27-20(24)15(16)12-25/h6-7,10-11,13H,8-9H2,1-5H3,(H,26,27)
InChIKeyOYRJEIIQQAPCFL-UHFFFAOYSA-N
XLogP2.90
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386048
2-chloro-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-propanoylpyridine-3-carbonitrile
CID 157479605
6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
CID 135385856
methyl 4-[6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386982
(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135386661
2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile
CID 160576605
2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 153408817
5-[(2,5-dichloro-4-pyridinyl)amino]-3-[(3R)-3-hydroxybutyl]-1-methylbenzimidazol-2-one
CID 142478663
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3,4-dimethylpentyl)-1-methylbenzimidazol-2-one
CID 142478603
7-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 174202487
7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 174161068
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one
CID 142478673

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (CID 135386739) is methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)N(C)C)nc(Cl)c3C#N)cc21.
What is the InChIKey of methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The InChIKey is OYRJEIIQQAPCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c1-13(22(32)34-5)8-9-30-19-10-14(6-7-18(19)29(4)23(30)33)26-16-11-17(21(31)28(2)3)27-20(24)15(16)12-25/h6-7,10-11,13H,8-9H2,1-5H3,(H,26,27).
What are the key properties of methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate has a molecular weight of 484.94 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is sourced from PubChem (CID 135386739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).