3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C5H5IN6 — CID 18451680

IUPAC3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESNc1nc(N)c2c(I)[nH]nc2n1
InChIInChI=1S/C5H5IN6/c6-2-1-3(7)9-5(8)10-4(1)12-11-2/h(H5,7,8,9,10,11,12)
InChIKeyWRILOVVXQWXBHF-UHFFFAOYSA-N
MW276.04 g/mol
LogP0.12
Rot. Bonds

About 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 18451680) has the molecular formula C5H5IN6 and a molecular weight of 276.04 g/mol. Its IUPAC name is 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID18451680
Molecular FormulaC5H5IN6
Molecular Weight276.04 g/mol
Exact Mass275.96
IUPAC Name3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESNc1nc(N)c2c(I)[nH]nc2n1
InChIInChI=1S/C5H5IN6/c6-2-1-3(7)9-5(8)10-4(1)12-11-2/h(H5,7,8,9,10,11,12)
InChIKeyWRILOVVXQWXBHF-UHFFFAOYSA-N
XLogP0.12
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 50.12
H-Bond Donors ≤ 53
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 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 18451680) is 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is Nc1nc(N)c2c(I)[nH]nc2n1.
What is the InChIKey of 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is WRILOVVXQWXBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN6/c6-2-1-3(7)9-5(8)10-4(1)12-11-2/h(H5,7,8,9,10,11,12).
What are the key properties of 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 276.04 g/mol, XLogP of 0.12, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 18451680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).