4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

C16H16IN5O — CID 133337363

IUPAC4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESIc1ccccc1OC1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C16H16IN5O/c17-13-3-1-2-4-14(13)23-11-5-7-22(8-6-11)16-12-9-20-21-15(12)18-10-19-16/h1-4,9-11H,5-8H2,(H,18,19,20,21)
InChIKeyHBSXDLCKQZBIHW-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.01
Rot. Bonds3

About 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (PubChem CID 133337363) has the molecular formula C16H16IN5O and a molecular weight of 421.24 g/mol. Its IUPAC name is 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
PubChem CID133337363
Molecular FormulaC16H16IN5O
Molecular Weight421.24 g/mol
Exact Mass421.04
IUPAC Name4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESIc1ccccc1OC1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C16H16IN5O/c17-13-3-1-2-4-14(13)23-11-5-7-22(8-6-11)16-12-9-20-21-15(12)18-10-19-16/h1-4,9-11H,5-8H2,(H,18,19,20,21)
InChIKeyHBSXDLCKQZBIHW-UHFFFAOYSA-N
XLogP3.01
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (CID 133337363) is 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is Ic1ccccc1OC1CCN(c2ncnc3[nH]ncc23)CC1.
What is the InChIKey of 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is HBSXDLCKQZBIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN5O/c17-13-3-1-2-4-14(13)23-11-5-7-22(8-6-11)16-12-9-20-21-15(12)18-10-19-16/h1-4,9-11H,5-8H2,(H,18,19,20,21).
What are the key properties of 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 421.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 133337363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).