tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate

C20H27N7O4S2 — CID 156539145

IUPACtert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate
SMILESCn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(SCCNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C20H27N7O4S2/c1-20(2,3)31-19(28)22-9-10-32-18-25-16(15-12-24-27(4)17(15)26-18)23-11-13-5-7-14(8-6-13)33(21,29)30/h5-8,12H,9-11H2,1-4H3,(H,22,28)(H2,21,29,30)(H,23,25,26)
InChIKeyWGOWUPVTDHYIBS-UHFFFAOYSA-N
MW493.62 g/mol
LogP2.24
Rot. Bonds8

About tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate

tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate (PubChem CID 156539145) has the molecular formula C20H27N7O4S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate
PubChem CID156539145
Molecular FormulaC20H27N7O4S2
Molecular Weight493.62 g/mol
Exact Mass493.16
IUPAC Nametert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate
SMILESCn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(SCCNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C20H27N7O4S2/c1-20(2,3)31-19(28)22-9-10-32-18-25-16(15-12-24-27(4)17(15)26-18)23-11-13-5-7-14(8-6-13)33(21,29)30/h5-8,12H,9-11H2,1-4H3,(H,22,28)(H2,21,29,30)(H,23,25,26)
InChIKeyWGOWUPVTDHYIBS-UHFFFAOYSA-N
XLogP2.24
TPSA154.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156539668
4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156555288
4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid
CID 175315839
4-[[[6-(diethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]benzenesulfonamide
CID 156539103
4-[[(1-methyl-6-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-4-yl)amino]methyl]benzenesulfonamide
CID 156539257
4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide
CID 156539056
3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 71030668
2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903232
4-N-[(4-methoxyphenyl)methyl]-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795340
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
tert-butyl N-[2-[[3-[(4-methylphenyl)methyl]-5-prop-2-ynylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]carbamate
CID 168958905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate (CID 156539145) is tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate is Cn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(SCCNC(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate?
The InChIKey is WGOWUPVTDHYIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4S2/c1-20(2,3)31-19(28)22-9-10-32-18-25-16(15-12-24-27(4)17(15)26-18)23-11-13-5-7-14(8-6-13)33(21,29)30/h5-8,12H,9-11H2,1-4H3,(H,22,28)(H2,21,29,30)(H,23,25,26).
What are the key properties of tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate?
tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate has a molecular weight of 493.62 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate is sourced from PubChem (CID 156539145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).