2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid

C8H9N5O2 — CID 4893446

IUPAC2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid
SMILESCn1ncc2c(NCC(=O)O)ncnc21
InChIInChI=1S/C8H9N5O2/c1-13-8-5(2-12-13)7(10-4-11-8)9-3-6(14)15/h2,4H,3H2,1H3,(H,14,15)(H,9,10,11)
InChIKeyATVCUEAYAKIZSV-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.14
Rot. Bonds3

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

2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid (PubChem CID 4893446) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid
PubChem CID4893446
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid
SMILESCn1ncc2c(NCC(=O)O)ncnc21
InChIInChI=1S/C8H9N5O2/c1-13-8-5(2-12-13)7(10-4-11-8)9-3-6(14)15/h2,4H,3H2,1H3,(H,14,15)(H,9,10,11)
InChIKeyATVCUEAYAKIZSV-UHFFFAOYSA-N
XLogP-0.14
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 ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid (CID 4893446) is 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid is Cn1ncc2c(NCC(=O)O)ncnc21.
What is the InChIKey of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid?
The InChIKey is ATVCUEAYAKIZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c1-13-8-5(2-12-13)7(10-4-11-8)9-3-6(14)15/h2,4H,3H2,1H3,(H,14,15)(H,9,10,11).
What are the key properties of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid?
2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid has a molecular weight of 207.19 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 4893446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).