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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea

C41H43FN12O6 — CID 169161593

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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C41H43FN12O6/c42-29-20-26(46-41(59)47-30-22-43-32-13-14-45-54(32)37(30)24-5-1-2-6-24)21-44-36(29)38-49-34(60-50-38)7-3-4-8-35(56)52-17-15-51(16-18-52)27-9-10-28-25(19-27)23-53(40(28)58)31-11-12-33(55)48-39(31)57/h9-10,13-14,19-22,24,31H,1-8,11-12,15-18,23H2,(H2,46,47,59)(H,48,55,57)
InChIKeyMVMRBTUARDZYIR-UHFFFAOYSA-N
MW818.87 g/mol
LogP4.44
Rot. Bonds11

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]-5-oxopentyl]-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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (PubChem CID 169161593) 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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
PubChem CID169161593
Molecular FormulaC41H43FN12O6
Molecular Weight818.87 g/mol
Exact Mass818.34
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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C41H43FN12O6/c42-29-20-26(46-41(59)47-30-22-43-32-13-14-45-54(32)37(30)24-5-1-2-6-24)21-44-36(29)38-49-34(60-50-38)7-3-4-8-35(56)52-17-15-51(16-18-52)27-9-10-28-25(19-27)23-53(40(28)58)31-11-12-33(55)48-39(31)57/h9-10,13-14,19-22,24,31H,1-8,11-12,15-18,23H2,(H2,46,47,59)(H,48,55,57)
InChIKeyMVMRBTUARDZYIR-UHFFFAOYSA-N
XLogP4.44
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.87
LogP ≤ 54.44
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'}

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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]-5-oxopentyl]-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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (CID 169161593) 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]-5-oxopentyl]-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]-5-oxopentyl]-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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCc5nc(-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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
The InChIKey is MVMRBTUARDZYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43FN12O6/c42-29-20-26(46-41(59)47-30-22-43-32-13-14-45-54(32)37(30)24-5-1-2-6-24)21-44-36(29)38-49-34(60-50-38)7-3-4-8-35(56)52-17-15-51(16-18-52)27-9-10-28-25(19-27)23-53(40(28)58)31-11-12-33(55)48-39(31)57/h9-10,13-14,19-22,24,31H,1-8,11-12,15-18,23H2,(H2,46,47,59)(H,48,55,57).
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]-5-oxopentyl]-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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea has a molecular weight of 818.87 g/mol, XLogP of 4.44, 11 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]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is sourced from PubChem (CID 169161593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).