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

C16H23N5O3 — CID 137061318

IUPAC4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NC3CCC(C(=O)O)CC3)nc21
InChIInChI=1S/C16H23N5O3/c1-16(2,3)21-12-11(8-17-21)13(22)20-15(19-12)18-10-6-4-9(5-7-10)14(23)24/h8-10H,4-7H2,1-3H3,(H,23,24)(H2,18,19,20,22)
InChIKeyWUQYKIXATDAMAJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.93
Rot. Bonds3

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

4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 137061318) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID137061318
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NC3CCC(C(=O)O)CC3)nc21
InChIInChI=1S/C16H23N5O3/c1-16(2,3)21-12-11(8-17-21)13(22)20-15(19-12)18-10-6-4-9(5-7-10)14(23)24/h8-10H,4-7H2,1-3H3,(H,23,24)(H2,18,19,20,22)
InChIKeyWUQYKIXATDAMAJ-UHFFFAOYSA-N
XLogP1.93
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid (CID 137061318) is 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid is CC(C)(C)n1ncc2c(=O)[nH]c(NC3CCC(C(=O)O)CC3)nc21.
What is the InChIKey of 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WUQYKIXATDAMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-16(2,3)21-12-11(8-17-21)13(22)20-15(19-12)18-10-6-4-9(5-7-10)14(23)24/h8-10H,4-7H2,1-3H3,(H,23,24)(H2,18,19,20,22).
What are the key properties of 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid?
4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137061318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).