3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine

C10H6IN7O2 — CID 71256187

IUPAC3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2-c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H6IN7O2/c11-8-7-9(12)14-4-15-10(7)17(16-8)6-2-1-5(3-13-6)18(19)20/h1-4H,(H2,12,14,15)
InChIKeyPKLWAWWDNHJVDX-UHFFFAOYSA-N
MW383.11 g/mol
LogP1.31
Rot. Bonds2

About 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71256187) has the molecular formula C10H6IN7O2 and a molecular weight of 383.11 g/mol. Its IUPAC name is 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71256187
Molecular FormulaC10H6IN7O2
Molecular Weight383.11 g/mol
Exact Mass382.96
IUPAC Name3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2-c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H6IN7O2/c11-8-7-9(12)14-4-15-10(7)17(16-8)6-2-1-5(3-13-6)18(19)20/h1-4H,(H2,12,14,15)
InChIKeyPKLWAWWDNHJVDX-UHFFFAOYSA-N
XLogP1.31
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 71256187) is 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2-c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PKLWAWWDNHJVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6IN7O2/c11-8-7-9(12)14-4-15-10(7)17(16-8)6-2-1-5(3-13-6)18(19)20/h1-4H,(H2,12,14,15).
What are the key properties of 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 383.11 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71256187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).