5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one

C20H24ClN5O2 — CID 142478673

IUPAC5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C[C@@H]2CCC[C@]2(C)O)c2cc(Nc3ccnc(Cl)c3N)ccc21
InChIInChI=1S/C20H24ClN5O2/c1-20(28)8-3-4-12(20)11-26-16-10-13(5-6-15(16)25(2)19(26)27)24-14-7-9-23-18(21)17(14)22/h5-7,9-10,12,28H,3-4,8,11,22H2,1-2H3,(H,23,24)/t12-,20-/m0/s1
InChIKeyFEIWWYXNULAOAB-YUNKPMOVSA-N
MW401.90 g/mol
LogP3.27
Rot. Bonds4

About 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one

5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one (PubChem CID 142478673) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one
PubChem CID142478673
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C[C@@H]2CCC[C@]2(C)O)c2cc(Nc3ccnc(Cl)c3N)ccc21
InChIInChI=1S/C20H24ClN5O2/c1-20(28)8-3-4-12(20)11-26-16-10-13(5-6-15(16)25(2)19(26)27)24-14-7-9-23-18(21)17(14)22/h5-7,9-10,12,28H,3-4,8,11,22H2,1-2H3,(H,23,24)/t12-,20-/m0/s1
InChIKeyFEIWWYXNULAOAB-YUNKPMOVSA-N
XLogP3.27
TPSA98.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3,4-dimethylpentyl)-1-methylbenzimidazol-2-one
CID 142478603
2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 153408817
3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one
CID 175564597
6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
CID 135385856
(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
5-[(2,5-dichloro-4-pyridinyl)amino]-3-[(3R)-3-hydroxybutyl]-1-methylbenzimidazol-2-one
CID 142478663
methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386739
5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 153079393
2-chloro-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-propanoylpyridine-3-carbonitrile
CID 157479605
2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
CID 142478325
5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386207
5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 160971618

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one (CID 142478673) is 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one is Cn1c(=O)n(C[C@@H]2CCC[C@]2(C)O)c2cc(Nc3ccnc(Cl)c3N)ccc21.
What is the InChIKey of 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one?
The InChIKey is FEIWWYXNULAOAB-YUNKPMOVSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-20(28)8-3-4-12(20)11-26-16-10-13(5-6-15(16)25(2)19(26)27)24-14-7-9-23-18(21)17(14)22/h5-7,9-10,12,28H,3-4,8,11,22H2,1-2H3,(H,23,24)/t12-,20-/m0/s1.
What are the key properties of 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one?
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one has a molecular weight of 401.90 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one is sourced from PubChem (CID 142478673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).