1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H23N5O — CID 137261471

IUPAC1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3CC=CCC3)nc21
InChIInChI=1S/C16H23N5O/c1-16(2,3)21-13-12(10-18-21)14(22)20-15(19-13)17-9-11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3,(H2,17,19,20,22)
InChIKeyZVUVHAKMZAEYET-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.64
Rot. Bonds3

About 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261471) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261471
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3CC=CCC3)nc21
InChIInChI=1S/C16H23N5O/c1-16(2,3)21-13-12(10-18-21)14(22)20-15(19-13)17-9-11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3,(H2,17,19,20,22)
InChIKeyZVUVHAKMZAEYET-UHFFFAOYSA-N
XLogP2.64
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261471) is 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCC3CC=CCC3)nc21.
What is the InChIKey of 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZVUVHAKMZAEYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-16(2,3)21-13-12(10-18-21)14(22)20-15(19-13)17-9-11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3,(H2,17,19,20,22).
What are the key properties of 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 301.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(cyclohex-3-en-1-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).