1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide

C23H23N7O3S — CID 4788533

IUPAC1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide
SMILESCCn1c(COc2ncnc3c2cnn3-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H23N7O3S/c1-4-29-20-11-10-17(34(31,32)28(2)3)12-19(20)27-21(29)14-33-23-18-13-26-30(22(18)24-15-25-23)16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3
InChIKeyBORRKFMKHYIYBM-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.01
Rot. Bonds7

About 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide

1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide (PubChem CID 4788533) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide
PubChem CID4788533
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide
SMILESCCn1c(COc2ncnc3c2cnn3-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H23N7O3S/c1-4-29-20-11-10-17(34(31,32)28(2)3)12-19(20)27-21(29)14-33-23-18-13-26-30(22(18)24-15-25-23)16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3
InChIKeyBORRKFMKHYIYBM-UHFFFAOYSA-N
XLogP3.01
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2,6-dichlorophenoxy)methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 24684736
1-ethyl-N,N-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxymethyl]benzimidazole-5-sulfonamide
CID 55601783
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzylbenzoate
CID 16560205
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzamidopropanoate
CID 24684554
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112819009
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 55356874
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
2-[(2-cyanophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39795045
1-ethyl-N,N-dimethyl-2-(quinolin-4-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 56583559
N-(2-acetylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 30250318

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide (CID 4788533) is 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide is CCn1c(COc2ncnc3c2cnn3-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide?
The InChIKey is BORRKFMKHYIYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-4-29-20-11-10-17(34(31,32)28(2)3)12-19(20)27-21(29)14-33-23-18-13-26-30(22(18)24-15-25-23)16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3.
What are the key properties of 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide?
1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide has a molecular weight of 477.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 4788533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).