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

C12H17N5O3 — CID 137061321

IUPAC2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid
SMILESCCCCC(Nc1nc2c(cnn2C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N5O3/c1-3-4-5-8(11(19)20)14-12-15-9-7(10(18)16-12)6-13-17(9)2/h6,8H,3-5H2,1-2H3,(H,19,20)(H2,14,15,16,18)
InChIKeyUVACYIBIOSYSAR-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.71
Rot. Bonds6

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

2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid (PubChem CID 137061321) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid
PubChem CID137061321
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid
SMILESCCCCC(Nc1nc2c(cnn2C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N5O3/c1-3-4-5-8(11(19)20)14-12-15-9-7(10(18)16-12)6-13-17(9)2/h6,8H,3-5H2,1-2H3,(H,19,20)(H2,14,15,16,18)
InChIKeyUVACYIBIOSYSAR-UHFFFAOYSA-N
XLogP0.71
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid?
The IUPAC name of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid (CID 137061321) is 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid is CCCCC(Nc1nc2c(cnn2C)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid?
The InChIKey is UVACYIBIOSYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-3-4-5-8(11(19)20)14-12-15-9-7(10(18)16-12)6-13-17(9)2/h6,8H,3-5H2,1-2H3,(H,19,20)(H2,14,15,16,18).
What are the key properties of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid?
2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid is sourced from PubChem (CID 137061321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).