ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate

C20H28N4O2 — CID 91017107

IUPACethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12CCC(c1cc(N(C)C)n3ncc(C)c3n1)CC2
InChIInChI=1S/C20H28N4O2/c1-5-26-19(25)15-11-20(15)8-6-14(7-9-20)16-10-17(23(3)4)24-18(22-16)13(2)12-21-24/h10,12,14-15H,5-9,11H2,1-4H3
InChIKeyNWVDMUYAVLANPE-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.33
Rot. Bonds4

About ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate

ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate (PubChem CID 91017107) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate
PubChem CID91017107
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Nameethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12CCC(c1cc(N(C)C)n3ncc(C)c3n1)CC2
InChIInChI=1S/C20H28N4O2/c1-5-26-19(25)15-11-20(15)8-6-14(7-9-20)16-10-17(23(3)4)24-18(22-16)13(2)12-21-24/h10,12,14-15H,5-9,11H2,1-4H3
InChIKeyNWVDMUYAVLANPE-UHFFFAOYSA-N
XLogP3.33
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate (CID 91017107) is ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate is CCOC(=O)C1CC12CCC(c1cc(N(C)C)n3ncc(C)c3n1)CC2.
What is the InChIKey of ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate?
The InChIKey is NWVDMUYAVLANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-5-26-19(25)15-11-20(15)8-6-14(7-9-20)16-10-17(23(3)4)24-18(22-16)13(2)12-21-24/h10,12,14-15H,5-9,11H2,1-4H3.
What are the key properties of ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate?
ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 91017107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).