2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid

C15H23N5O3 — CID 137061320

IUPAC2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid
SMILESCCCCC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C15H23N5O3/c1-5-6-7-10(13(22)23)17-14-18-11-9(12(21)19-14)8-16-20(11)15(2,3)4/h8,10H,5-7H2,1-4H3,(H,22,23)(H2,17,18,19,21)
InChIKeyBJXQVTSMNSLVEA-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.93
Rot. Bonds6

About 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid

2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid (PubChem CID 137061320) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid
PubChem CID137061320
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid
SMILESCCCCC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C15H23N5O3/c1-5-6-7-10(13(22)23)17-14-18-11-9(12(21)19-14)8-16-20(11)15(2,3)4/h8,10H,5-7H2,1-4H3,(H,22,23)(H2,17,18,19,21)
InChIKeyBJXQVTSMNSLVEA-UHFFFAOYSA-N
XLogP1.93
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid?
The IUPAC name of 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid (CID 137061320) is 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid is CCCCC(Nc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid?
The InChIKey is BJXQVTSMNSLVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-5-6-7-10(13(22)23)17-14-18-11-9(12(21)19-14)8-16-20(11)15(2,3)4/h8,10H,5-7H2,1-4H3,(H,22,23)(H2,17,18,19,21).
What are the key properties of 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid?
2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid is sourced from PubChem (CID 137061320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).