ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C25H30FN5O6 — CID 155724477

IUPACethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(NC(C)c3cc(F)cc4c3OC[C@H](CNC(=O)OC(C)(C)C)O4)nc12
InChIInChI=1S/C25H30FN5O6/c1-6-34-23(32)18-12-28-31-8-7-20(30-22(18)31)29-14(2)17-9-15(26)10-19-21(17)35-13-16(36-19)11-27-24(33)37-25(3,4)5/h7-10,12,14,16H,6,11,13H2,1-5H3,(H,27,33)(H,29,30)/t14?,16-/m0/s1
InChIKeyBOSCXAIBEBKCLH-WMCAAGNKSA-N
MW515.54 g/mol
LogP3.88
Rot. Bonds7

About ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 155724477) has the molecular formula C25H30FN5O6 and a molecular weight of 515.54 g/mol. Its IUPAC name is ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID155724477
Molecular FormulaC25H30FN5O6
Molecular Weight515.54 g/mol
Exact Mass515.22
IUPAC Nameethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(NC(C)c3cc(F)cc4c3OC[C@H](CNC(=O)OC(C)(C)C)O4)nc12
InChIInChI=1S/C25H30FN5O6/c1-6-34-23(32)18-12-28-31-8-7-20(30-22(18)31)29-14(2)17-9-15(26)10-19-21(17)35-13-16(36-19)11-27-24(33)37-25(3,4)5/h7-10,12,14,16H,6,11,13H2,1-5H3,(H,27,33)(H,29,30)/t14?,16-/m0/s1
InChIKeyBOSCXAIBEBKCLH-WMCAAGNKSA-N
XLogP3.88
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 155724477) is ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(NC(C)c3cc(F)cc4c3OC[C@H](CNC(=O)OC(C)(C)C)O4)nc12.
What is the InChIKey of ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is BOSCXAIBEBKCLH-WMCAAGNKSA-N. The full InChI is InChI=1S/C25H30FN5O6/c1-6-34-23(32)18-12-28-31-8-7-20(30-22(18)31)29-14(2)17-9-15(26)10-19-21(17)35-13-16(36-19)11-27-24(33)37-25(3,4)5/h7-10,12,14,16H,6,11,13H2,1-5H3,(H,27,33)(H,29,30)/t14?,16-/m0/s1.
What are the key properties of ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 515.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[(2S)-7-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 155724477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).