tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate

C19H22N6O4S — CID 59633531

IUPACtert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nc(S(=O)(=O)c3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H22N6O4S/c1-19(2,3)29-18(26)24-9-12(10-24)25-16-14(15(20)21-11-22-16)17(23-25)30(27,28)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,20,21,22)
InChIKeyZHTMLGWLPWCZMU-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate (PubChem CID 59633531) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
PubChem CID59633531
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Nametert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nc(S(=O)(=O)c3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H22N6O4S/c1-19(2,3)29-18(26)24-9-12(10-24)25-16-14(15(20)21-11-22-16)17(23-25)30(27,28)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,20,21,22)
InChIKeyZHTMLGWLPWCZMU-UHFFFAOYSA-N
XLogP2.03
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 165404158
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl 3-[4-amino-3-(2-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 142657517
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
CID 167278582
tert-butyl (3R)-3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 122597711
tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 163887349
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
CID 162434016
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl (3aS,6aR)-5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155345529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate (CID 59633531) is tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2nc(S(=O)(=O)c3ccccc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The InChIKey is ZHTMLGWLPWCZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-19(2,3)29-18(26)24-9-12(10-24)25-16-14(15(20)21-11-22-16)17(23-25)30(27,28)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 59633531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).