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

C10H13N5O2 — CID 43470198

IUPAC2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1ncnc2c1cnn2C)C(=O)O
InChIInChI=1S/C10H13N5O2/c1-3-7(10(16)17)14-8-6-4-13-15(2)9(6)12-5-11-8/h4-5,7H,3H2,1-2H3,(H,16,17)(H,11,12,14)
InChIKeySIESISFZKNPAJH-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.64
Rot. Bonds4

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

2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 43470198) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
PubChem CID43470198
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1ncnc2c1cnn2C)C(=O)O
InChIInChI=1S/C10H13N5O2/c1-3-7(10(16)17)14-8-6-4-13-15(2)9(6)12-5-11-8/h4-5,7H,3H2,1-2H3,(H,16,17)(H,11,12,14)
InChIKeySIESISFZKNPAJH-UHFFFAOYSA-N
XLogP0.64
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.64
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]butanoic acid?
The IUPAC name of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid (CID 43470198) is 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid is CCC(Nc1ncnc2c1cnn2C)C(=O)O.
What is the InChIKey of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is SIESISFZKNPAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-3-7(10(16)17)14-8-6-4-13-15(2)9(6)12-5-11-8/h4-5,7H,3H2,1-2H3,(H,16,17)(H,11,12,14).
What are the key properties of 2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?
2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 235.25 g/mol, XLogP of 0.64, 4 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]butanoic acid is sourced from PubChem (CID 43470198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).