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

C21H30N4O3 — CID 159086311

IUPACethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)C1
InChIInChI=1S/C21H30N4O3/c1-2-28-19(26)12-15-8-5-9-16(10-15)25-20-17(13-22-25)21(27)24-18(23-20)11-14-6-3-4-7-14/h13-16H,2-12H2,1H3,(H,23,24,27)
InChIKeyKBMGWVBJLUNKIN-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.54
Rot. Bonds6

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

ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate (PubChem CID 159086311) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate
PubChem CID159086311
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nameethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)C1
InChIInChI=1S/C21H30N4O3/c1-2-28-19(26)12-15-8-5-9-16(10-15)25-20-17(13-22-25)21(27)24-18(23-20)11-14-6-3-4-7-14/h13-16H,2-12H2,1H3,(H,23,24,27)
InChIKeyKBMGWVBJLUNKIN-UHFFFAOYSA-N
XLogP3.54
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate (CID 159086311) is ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate is CCOC(=O)CC1CCCC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)C1.
What is the InChIKey of ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate?
The InChIKey is KBMGWVBJLUNKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-28-19(26)12-15-8-5-9-16(10-15)25-20-17(13-22-25)21(27)24-18(23-20)11-14-6-3-4-7-14/h13-16H,2-12H2,1H3,(H,23,24,27).
What are the key properties of ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate?
ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate has a molecular weight of 386.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 159086311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).