1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea

C41H43FN12O6 — CID 169161694

IUPAC1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C41H43FN12O6/c1-23-18-25(46-41(59)47-29-22-43-32-11-12-45-54(32)36(29)24-6-2-3-7-24)21-44-35(23)37-49-34(60-50-37)8-4-5-13-51-14-16-52(17-15-51)31-20-27-26(19-28(31)42)39(57)53(40(27)58)30-9-10-33(55)48-38(30)56/h11-12,18-22,24,30H,2-10,13-17H2,1H3,(H2,46,47,59)(H,48,55,56)
InChIKeyVYCUBWWNAWAINH-UHFFFAOYSA-N
MW818.87 g/mol
LogP4.47
Rot. Bonds11

About 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea

1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (PubChem CID 169161694) has the molecular formula C41H43FN12O6 and a molecular weight of 818.87 g/mol. Its IUPAC name is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
PubChem CID169161694
Molecular FormulaC41H43FN12O6
Molecular Weight818.87 g/mol
Exact Mass818.34
IUPAC Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C41H43FN12O6/c1-23-18-25(46-41(59)47-29-22-43-32-11-12-45-54(32)36(29)24-6-2-3-7-24)21-44-35(23)37-49-34(60-50-37)8-4-5-13-51-14-16-52(17-15-51)31-20-27-26(19-28(31)42)39(57)53(40(27)58)30-9-10-33(55)48-38(30)56/h11-12,18-22,24,30H,2-10,13-17H2,1H3,(H2,46,47,59)(H,48,55,56)
InChIKeyVYCUBWWNAWAINH-UHFFFAOYSA-N
XLogP4.47
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.87
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The IUPAC name of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (CID 169161694) is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.
What is the SMILES notation for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The canonical SMILES for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The InChIKey is VYCUBWWNAWAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43FN12O6/c1-23-18-25(46-41(59)47-29-22-43-32-11-12-45-54(32)36(29)24-6-2-3-7-24)21-44-35(23)37-49-34(60-50-37)8-4-5-13-51-14-16-52(17-15-51)31-20-27-26(19-28(31)42)39(57)53(40(27)58)30-9-10-33(55)48-38(30)56/h11-12,18-22,24,30H,2-10,13-17H2,1H3,(H2,46,47,59)(H,48,55,56).
What are the key properties of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea has a molecular weight of 818.87 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 169161694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).