ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C39H54FN5O4 — CID 118318871

IUPACethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCCc1cc(F)ccc1CN(Cc1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(N3CCC(C)(OCC=C)CC3)n2n1)C1CC1
InChIInChI=1S/C39H54FN5O4/c1-9-12-13-28-23-30(40)15-14-29(28)25-44(32-16-17-32)26-31-24-33-41-27(4)34(35(37(46)47-11-3)49-38(5,6)7)36(45(33)42-31)43-20-18-39(8,19-21-43)48-22-10-2/h9-10,14-15,23-24,32,35H,1-2,11-13,16-22,25-26H2,3-8H3/t35-/m0/s1
InChIKeyOVGOSDZWTORJCO-DHUJRADRSA-N
MW675.89 g/mol
LogP7.44
Rot. Bonds16

About ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118318871) has the molecular formula C39H54FN5O4 and a molecular weight of 675.89 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118318871
Molecular FormulaC39H54FN5O4
Molecular Weight675.89 g/mol
Exact Mass675.42
IUPAC Nameethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCCc1cc(F)ccc1CN(Cc1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(N3CCC(C)(OCC=C)CC3)n2n1)C1CC1
InChIInChI=1S/C39H54FN5O4/c1-9-12-13-28-23-30(40)15-14-29(28)25-44(32-16-17-32)26-31-24-33-41-27(4)34(35(37(46)47-11-3)49-38(5,6)7)36(45(33)42-31)43-20-18-39(8,19-21-43)48-22-10-2/h9-10,14-15,23-24,32,35H,1-2,11-13,16-22,25-26H2,3-8H3/t35-/m0/s1
InChIKeyOVGOSDZWTORJCO-DHUJRADRSA-N
XLogP7.44
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.89
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118318871) is ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCCc1cc(F)ccc1CN(Cc1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(N3CCC(C)(OCC=C)CC3)n2n1)C1CC1.
What is the InChIKey of ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is OVGOSDZWTORJCO-DHUJRADRSA-N. The full InChI is InChI=1S/C39H54FN5O4/c1-9-12-13-28-23-30(40)15-14-29(28)25-44(32-16-17-32)26-31-24-33-41-27(4)34(35(37(46)47-11-3)49-38(5,6)7)36(45(33)42-31)43-20-18-39(8,19-21-43)48-22-10-2/h9-10,14-15,23-24,32,35H,1-2,11-13,16-22,25-26H2,3-8H3/t35-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 675.89 g/mol, XLogP of 7.44, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-[[(2-but-3-enyl-4-fluorophenyl)methyl-cyclopropylamino]methyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118318871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).