2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid

C8H9N5O2 — CID 166517934

IUPAC2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
SMILESCNc1ncnc2c1cnn2CC(=O)O
InChIInChI=1S/C8H9N5O2/c1-9-7-5-2-12-13(3-6(14)15)8(5)11-4-10-7/h2,4H,3H2,1H3,(H,14,15)(H,9,10,11)
InChIKeySISLGWYFXJTRFW-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.05
Rot. Bonds3

About 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid

2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid (PubChem CID 166517934) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
PubChem CID166517934
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
SMILESCNc1ncnc2c1cnn2CC(=O)O
InChIInChI=1S/C8H9N5O2/c1-9-7-5-2-12-13(3-6(14)15)8(5)11-4-10-7/h2,4H,3H2,1H3,(H,14,15)(H,9,10,11)
InChIKeySISLGWYFXJTRFW-UHFFFAOYSA-N
XLogP-0.05
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid (CID 166517934) is 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid is CNc1ncnc2c1cnn2CC(=O)O.
What is the InChIKey of 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The InChIKey is SISLGWYFXJTRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c1-9-7-5-2-12-13(3-6(14)15)8(5)11-4-10-7/h2,4H,3H2,1H3,(H,14,15)(H,9,10,11).
What are the key properties of 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid has a molecular weight of 207.19 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 166517934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).