1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea

C41H45FN12O5 — CID 169161583

IUPAC1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C41H45FN12O5/c42-30-21-27(46-41(58)47-31-23-43-33-13-14-45-54(33)37(31)25-6-3-4-7-25)22-44-36(30)38-49-35(59-50-38)8-2-1-5-15-51-16-18-52(19-17-51)28-9-10-29-26(20-28)24-53(40(29)57)32-11-12-34(55)48-39(32)56/h9-10,13-14,20-23,25,32H,1-8,11-12,15-19,24H2,(H2,46,47,58)(H,48,55,56)
InChIKeyHPOLHXQZKOQHAC-UHFFFAOYSA-N
MW804.89 g/mol
LogP4.91
Rot. Bonds12

About 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea

1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (PubChem CID 169161583) has the molecular formula C41H45FN12O5 and a molecular weight of 804.89 g/mol. Its IUPAC name is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
PubChem CID169161583
Molecular FormulaC41H45FN12O5
Molecular Weight804.89 g/mol
Exact Mass804.36
IUPAC Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C41H45FN12O5/c42-30-21-27(46-41(58)47-31-23-43-33-13-14-45-54(33)37(31)25-6-3-4-7-25)22-44-36(30)38-49-35(59-50-38)8-2-1-5-15-51-16-18-52(19-17-51)28-9-10-29-26(20-28)24-53(40(29)57)32-11-12-34(55)48-39(32)56/h9-10,13-14,20-23,25,32H,1-8,11-12,15-19,24H2,(H2,46,47,58)(H,48,55,56)
InChIKeyHPOLHXQZKOQHAC-UHFFFAOYSA-N
XLogP4.91
TPSA196.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
The IUPAC name of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (CID 169161583) is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea.
What is the SMILES notation for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
The canonical SMILES for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is O=C1CCC(N2Cc3cc(N4CCN(CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
The InChIKey is HPOLHXQZKOQHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN12O5/c42-30-21-27(46-41(58)47-31-23-43-33-13-14-45-54(33)37(31)25-6-3-4-7-25)22-44-36(30)38-49-35(59-50-38)8-2-1-5-15-51-16-18-52(19-17-51)28-9-10-29-26(20-28)24-53(40(29)57)32-11-12-34(55)48-39(32)56/h9-10,13-14,20-23,25,32H,1-8,11-12,15-19,24H2,(H2,46,47,58)(H,48,55,56).
What are the key properties of 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea has a molecular weight of 804.89 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is sourced from PubChem (CID 169161583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).