benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

C22H29ClN4O4S — CID 87243328

IUPACbenzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CCl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C16H23ClN4O.C6H6O3S/c1-3-14-12(9-17)15(19-11-5-7-22-8-6-11)13-10-18-21(4-2)16(13)20-14;7-10(8,9)6-4-2-1-3-5-6/h10-11H,3-9H2,1-2H3,(H,19,20);1-5H,(H,7,8,9)
InChIKeyHWYURQSTCLUIRS-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.28
Rot. Bonds6

About benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 87243328) has the molecular formula C22H29ClN4O4S and a molecular weight of 481.02 g/mol. Its IUPAC name is benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID87243328
Molecular FormulaC22H29ClN4O4S
Molecular Weight481.02 g/mol
Exact Mass480.16
IUPAC Namebenzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CCl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C16H23ClN4O.C6H6O3S/c1-3-14-12(9-17)15(19-11-5-7-22-8-6-11)13-10-18-21(4-2)16(13)20-14;7-10(8,9)6-4-2-1-3-5-6/h10-11H,3-9H2,1-2H3,(H,19,20);1-5H,(H,7,8,9)
InChIKeyHWYURQSTCLUIRS-UHFFFAOYSA-N
XLogP4.28
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid
CID 69072168
N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
CID 25066850
2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 58024772
N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide
CID 67031291
N-benzyl-1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11682922
4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031407
[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
CID 163503729
4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031311
[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]azanide;tungsten
CID 140522534
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidine-4-carboxamide
CID 68638662
CID 89164319
CID 89164319
1-(3-methyl-1,2-oxazol-5-yl)ethanone;1,5,6-triethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 143430265

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 87243328) is benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CCl.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is HWYURQSTCLUIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O.C6H6O3S/c1-3-14-12(9-17)15(19-11-5-7-22-8-6-11)13-10-18-21(4-2)16(13)20-14;7-10(8,9)6-4-2-1-3-5-6/h10-11H,3-9H2,1-2H3,(H,19,20);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 481.02 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;5-(chloromethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 87243328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).