tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C22H28N6O3S — CID 71513802

IUPACtert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(-c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H28N6O3S/c1-22(2,3)31-21(29)27-11-5-6-15(12-27)28-20-17(19(23)24-13-25-20)18(26-28)14-7-9-16(10-8-14)32(4)30/h7-10,13,15H,5-6,11-12H2,1-4H3,(H2,23,24,25)/t15-,32?/m1/s1
InChIKeySKZFTBXKPPCERQ-AFNFGUAVSA-N
MW456.57 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 71513802) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID71513802
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Nametert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(-c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H28N6O3S/c1-22(2,3)31-21(29)27-11-5-6-15(12-27)28-20-17(19(23)24-13-25-20)18(26-28)14-7-9-16(10-8-14)32(4)30/h7-10,13,15H,5-6,11-12H2,1-4H3,(H2,23,24,25)/t15-,32?/m1/s1
InChIKeySKZFTBXKPPCERQ-AFNFGUAVSA-N
XLogP3.38
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 66990874
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CID 86714484
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CID 71222871
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CID 126660812
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CID 140784475
tert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 140784379
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
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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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 71513802) is tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CS(=O)c1ccc(-c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SKZFTBXKPPCERQ-AFNFGUAVSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-22(2,3)31-21(29)27-11-5-6-15(12-27)28-20-17(19(23)24-13-25-20)18(26-28)14-7-9-16(10-8-14)32(4)30/h7-10,13,15H,5-6,11-12H2,1-4H3,(H2,23,24,25)/t15-,32?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71513802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).