6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C8H8BrN7 — CID 166660936

IUPAC6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(NCCN)nc2n[nH]c(Br)c12
InChIInChI=1S/C8H8BrN7/c9-6-5-4(3-11)13-8(12-2-1-10)14-7(5)16-15-6/h1-2,10H2,(H2,12,13,14,15,16)
InChIKeyXRRBVBRKOTXVBW-UHFFFAOYSA-N
MW282.11 g/mol
LogP0.36
Rot. Bonds3

About 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166660936) has the molecular formula C8H8BrN7 and a molecular weight of 282.11 g/mol. Its IUPAC name is 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166660936
Molecular FormulaC8H8BrN7
Molecular Weight282.11 g/mol
Exact Mass281.00
IUPAC Name6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(NCCN)nc2n[nH]c(Br)c12
InChIInChI=1S/C8H8BrN7/c9-6-5-4(3-11)13-8(12-2-1-10)14-7(5)16-15-6/h1-2,10H2,(H2,12,13,14,15,16)
InChIKeyXRRBVBRKOTXVBW-UHFFFAOYSA-N
XLogP0.36
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166660936) is 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(NCCN)nc2n[nH]c(Br)c12.
What is the InChIKey of 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is XRRBVBRKOTXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN7/c9-6-5-4(3-11)13-8(12-2-1-10)14-7(5)16-15-6/h1-2,10H2,(H2,12,13,14,15,16).
What are the key properties of 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 282.11 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylamino)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166660936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).