1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one

C23H22N6O2 — CID 155546501

IUPAC1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22N6O2/c1-2-8-20(30)28-13-6-9-17(15-28)29-23-21(22(24)25-16-26-23)19(27-29)12-7-14-31-18-10-4-3-5-11-18/h3-5,10-11,16-17H,6,9,13-15H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyAOJXYVYBCOKCNL-QGZVFWFLSA-N
MW414.47 g/mol
LogP2.03
Rot. Bonds3

About 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 155546501) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID155546501
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22N6O2/c1-2-8-20(30)28-13-6-9-17(15-28)29-23-21(22(24)25-16-26-23)19(27-29)12-7-14-31-18-10-4-3-5-11-18/h3-5,10-11,16-17H,6,9,13-15H2,1H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyAOJXYVYBCOKCNL-QGZVFWFLSA-N
XLogP2.03
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one (CID 155546501) is 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is AOJXYVYBCOKCNL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-2-8-20(30)28-13-6-9-17(15-28)29-23-21(22(24)25-16-26-23)19(27-29)12-7-14-31-18-10-4-3-5-11-18/h3-5,10-11,16-17H,6,9,13-15H2,1H3,(H2,24,25,26)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 414.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 155546501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).