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

C21H19ClN6O2 — CID 153408817

IUPAC2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)n(CC2(C#N)CCOCC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C21H19ClN6O2/c1-27-17-3-2-14(26-16-4-7-25-19(22)15(16)11-23)10-18(17)28(20(27)29)13-21(12-24)5-8-30-9-6-21/h2-4,7,10H,5-6,8-9,13H2,1H3,(H,25,26)
InChIKeyQSHKZQRHWFNNOT-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.32
Rot. Bonds4

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

2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 153408817) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
PubChem CID153408817
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)n(CC2(C#N)CCOCC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C21H19ClN6O2/c1-27-17-3-2-14(26-16-4-7-25-19(22)15(16)11-23)10-18(17)28(20(27)29)13-21(12-24)5-8-30-9-6-21/h2-4,7,10H,5-6,8-9,13H2,1H3,(H,25,26)
InChIKeyQSHKZQRHWFNNOT-UHFFFAOYSA-N
XLogP3.32
TPSA108.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
CID 142478325
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one
CID 142478673
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
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3,4-dimethylpentyl)-1-methylbenzimidazol-2-one
CID 142478603
methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386739
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-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146171999
4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile
CID 146189132
2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385337
3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one
CID 175564597

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 153408817) is 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is Cn1c(=O)n(CC2(C#N)CCOCC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21.
What is the InChIKey of 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The InChIKey is QSHKZQRHWFNNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-27-17-3-2-14(26-16-4-7-25-19(22)15(16)11-23)10-18(17)28(20(27)29)13-21(12-24)5-8-30-9-6-21/h2-4,7,10H,5-6,8-9,13H2,1H3,(H,25,26).
What are the key properties of 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 422.88 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 153408817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).