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

C20H27FN4O2 — CID 91361255

IUPACethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(F)CC12CCC(c1cc(N(C)C)n3ncc(C)c3n1)CC2
InChIInChI=1S/C20H27FN4O2/c1-5-27-18(26)20(21)12-19(20)8-6-14(7-9-19)15-10-16(24(3)4)25-17(23-15)13(2)11-22-25/h10-11,14H,5-9,12H2,1-4H3
InChIKeyILDUCAVKOLKDJJ-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.42
Rot. Bonds4

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

ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate (PubChem CID 91361255) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
PubChem CID91361255
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Nameethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(F)CC12CCC(c1cc(N(C)C)n3ncc(C)c3n1)CC2
InChIInChI=1S/C20H27FN4O2/c1-5-27-18(26)20(21)12-19(20)8-6-14(7-9-19)15-10-16(24(3)4)25-17(23-15)13(2)11-22-25/h10-11,14H,5-9,12H2,1-4H3
InChIKeyILDUCAVKOLKDJJ-UHFFFAOYSA-N
XLogP3.42
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-2-fluorospiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate (CID 91361255) is ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate is CCOC(=O)C1(F)CC12CCC(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]-2-fluorospiro[2.5]octane-2-carboxylate?
The InChIKey is ILDUCAVKOLKDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-5-27-18(26)20(21)12-19(20)8-6-14(7-9-19)15-10-16(24(3)4)25-17(23-15)13(2)11-22-25/h10-11,14H,5-9,12H2,1-4H3.
What are the key properties of ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?
ethyl 6-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 3.42, 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]-2-fluorospiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 91361255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).