3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate

C22H21N6O3S- — CID 175093097

IUPAC3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(S(=O)[O-])C1
InChIInChI=1S/C22H22N6O3S/c23-21-19-20(15-8-10-18(11-9-15)31-17-6-2-1-3-7-17)26-28(22(19)25-14-24-21)16-5-4-12-27(13-16)32(29)30/h1-3,6-11,14,16H,4-5,12-13H2,(H,29,30)(H2,23,24,25)/p-1
InChIKeyXWEFRCNCKPHYPF-UHFFFAOYSA-M
MW449.52 g/mol
LogP3.30
Rot. Bonds5

About 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate

3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate (PubChem CID 175093097) has the molecular formula C22H21N6O3S- and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate.

Molecular Properties

Compound Name3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate
PubChem CID175093097
Molecular FormulaC22H21N6O3S-
Molecular Weight449.52 g/mol
Exact Mass449.14
IUPAC Name3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(S(=O)[O-])C1
InChIInChI=1S/C22H22N6O3S/c23-21-19-20(15-8-10-18(11-9-15)31-17-6-2-1-3-7-17)26-28(22(19)25-14-24-21)16-5-4-12-27(13-16)32(29)30/h1-3,6-11,14,16H,4-5,12-13H2,(H,29,30)(H2,23,24,25)/p-1
InChIKeyXWEFRCNCKPHYPF-UHFFFAOYSA-M
XLogP3.30
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate
CID 67454088
3-(4-phenoxyphenyl)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362318
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155357665
4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345433
1-[1-[1-[1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenylsulfonyl]ethenyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175840105
3-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-ol
CID 134224451
1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90262216
2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 151590383
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone
CID 122597709
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate?
The IUPAC name of 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate (CID 175093097) is 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate.
What is the SMILES notation for 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate?
The canonical SMILES for 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(S(=O)[O-])C1.
What is the InChIKey of 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate?
The InChIKey is XWEFRCNCKPHYPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N6O3S/c23-21-19-20(15-8-10-18(11-9-15)31-17-6-2-1-3-7-17)26-28(22(19)25-14-24-21)16-5-4-12-27(13-16)32(29)30/h1-3,6-11,14,16H,4-5,12-13H2,(H,29,30)(H2,23,24,25)/p-1.
What are the key properties of 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate?
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate has a molecular weight of 449.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate is sourced from PubChem (CID 175093097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).