1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone

C12H15IN6O — CID 58346928

IUPAC1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C12H15IN6O/c1-7(20)18-4-2-8(3-5-18)19-12-9(10(13)17-19)11(14)15-6-16-12/h6,8H,2-5H2,1H3,(H2,14,15,16)
InChIKeySZXAOCLGPMNIQY-UHFFFAOYSA-N
MW386.20 g/mol
LogP1.20
Rot. Bonds1

About 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone

1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone (PubChem CID 58346928) has the molecular formula C12H15IN6O and a molecular weight of 386.20 g/mol. Its IUPAC name is 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone
PubChem CID58346928
Molecular FormulaC12H15IN6O
Molecular Weight386.20 g/mol
Exact Mass386.04
IUPAC Name1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C12H15IN6O/c1-7(20)18-4-2-8(3-5-18)19-12-9(10(13)17-19)11(14)15-6-16-12/h6,8H,2-5H2,1H3,(H2,14,15,16)
InChIKeySZXAOCLGPMNIQY-UHFFFAOYSA-N
XLogP1.20
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone (CID 58346928) is 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is SZXAOCLGPMNIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN6O/c1-7(20)18-4-2-8(3-5-18)19-12-9(10(13)17-19)11(14)15-6-16-12/h6,8H,2-5H2,1H3,(H2,14,15,16).
What are the key properties of 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone?
1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 386.20 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58346928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).