2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride

C19H25ClN6O4S — CID 164925844

IUPAC2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N(C)CCOCCS(=O)(=O)Cl)nc12
InChIInChI=1S/C19H25ClN6O4S/c1-3-16-13-22-26-17(21-12-15-5-4-6-25(27)14-15)11-18(23-19(16)26)24(2)7-8-30-9-10-31(20,28)29/h4-6,11,13-14,21H,3,7-10,12H2,1-2H3
InChIKeyVXJHWGXDVVRUEH-UHFFFAOYSA-N
MW468.97 g/mol
LogP1.56
Rot. Bonds11

About 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride

2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride (PubChem CID 164925844) has the molecular formula C19H25ClN6O4S and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride
PubChem CID164925844
Molecular FormulaC19H25ClN6O4S
Molecular Weight468.97 g/mol
Exact Mass468.13
IUPAC Name2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N(C)CCOCCS(=O)(=O)Cl)nc12
InChIInChI=1S/C19H25ClN6O4S/c1-3-16-13-22-26-17(21-12-15-5-4-6-25(27)14-15)11-18(23-19(16)26)24(2)7-8-30-9-10-31(20,28)29/h4-6,11,13-14,21H,3,7-10,12H2,1-2H3
InChIKeyVXJHWGXDVVRUEH-UHFFFAOYSA-N
XLogP1.56
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 176735359
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067231
3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067039
N-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]-4-(1,2,4-triazol-1-ylsulfonyl)benzamide
CID 170537926
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 144762830
CID 89057909
CID 89057909
4-[[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11221666
5-[[[5-chloro-3-[3-[4-[[(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-oxo-1-pyridinyl]propyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
CID 143090320
4-[[5-[3-(dimethylamino)propyl-methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide;ethane
CID 142946928
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
[(1R,2S)-2-[[3-ethyl-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methyl (2S)-2-amino-3-methylbutanoate
CID 71148293
N-(3H-benzimidazol-5-ylmethyl)-3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067401

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride?
The IUPAC name of 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride (CID 164925844) is 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride.
What is the SMILES notation for 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride?
The canonical SMILES for 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride is CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N(C)CCOCCS(=O)(=O)Cl)nc12.
What is the InChIKey of 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride?
The InChIKey is VXJHWGXDVVRUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O4S/c1-3-16-13-22-26-17(21-12-15-5-4-6-25(27)14-15)11-18(23-19(16)26)24(2)7-8-30-9-10-31(20,28)29/h4-6,11,13-14,21H,3,7-10,12H2,1-2H3.
What are the key properties of 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride?
2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride has a molecular weight of 468.97 g/mol, XLogP of 1.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]ethoxy]ethanesulfonyl chloride is sourced from PubChem (CID 164925844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).