tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate

C23H34N4O3 — CID 161133233

IUPACtert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)C1
InChIInChI=1S/C23H34N4O3/c1-23(2,3)30-20(28)13-16-9-6-10-17(11-16)27-21-18(14-24-27)22(29)26-19(25-21)12-15-7-4-5-8-15/h14-17H,4-13H2,1-3H3,(H,25,26,29)
InChIKeyUMLWNWFRRRMFIG-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate

tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate (PubChem CID 161133233) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate
PubChem CID161133233
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nametert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)C1
InChIInChI=1S/C23H34N4O3/c1-23(2,3)30-20(28)13-16-9-6-10-17(11-16)27-21-18(14-24-27)22(29)26-19(25-21)12-15-7-4-5-8-15/h14-17H,4-13H2,1-3H3,(H,25,26,29)
InChIKeyUMLWNWFRRRMFIG-UHFFFAOYSA-N
XLogP4.32
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate (CID 161133233) is tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCCC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)C1.
What is the InChIKey of tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate?
The InChIKey is UMLWNWFRRRMFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-23(2,3)30-20(28)13-16-9-6-10-17(11-16)27-21-18(14-24-27)22(29)26-19(25-21)12-15-7-4-5-8-15/h14-17H,4-13H2,1-3H3,(H,25,26,29).
What are the key properties of tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate?
tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate has a molecular weight of 414.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 161133233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).