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

C40H43FN12O5 — CID 169161607

IUPAC1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H43FN12O5/c41-29-20-26(45-40(57)46-30-22-42-32-12-13-44-53(32)36(30)24-5-1-2-6-24)21-43-35(29)37-48-34(58-49-37)7-3-4-14-50-15-17-51(18-16-50)27-8-9-28-25(19-27)23-52(39(28)56)31-10-11-33(54)47-38(31)55/h8-9,12-13,19-22,24,31H,1-7,10-11,14-18,23H2,(H2,45,46,57)(H,47,54,55)
InChIKeyCAJJWXBJVWUIKJ-UHFFFAOYSA-N
MW790.86 g/mol
LogP4.52
Rot. Bonds11

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

1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (PubChem CID 169161607) has the molecular formula C40H43FN12O5 and a molecular weight of 790.86 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)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
PubChem CID169161607
Molecular FormulaC40H43FN12O5
Molecular Weight790.86 g/mol
Exact Mass790.35
IUPAC Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H43FN12O5/c41-29-20-26(45-40(57)46-30-22-42-32-12-13-44-53(32)36(30)24-5-1-2-6-24)21-43-35(29)37-48-34(58-49-37)7-3-4-14-50-15-17-51(18-16-50)27-8-9-28-25(19-27)23-52(39(28)56)31-10-11-33(54)47-38(31)55/h8-9,12-13,19-22,24,31H,1-7,10-11,14-18,23H2,(H2,45,46,57)(H,47,54,55)
InChIKeyCAJJWXBJVWUIKJ-UHFFFAOYSA-N
XLogP4.52
TPSA196.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.86
LogP ≤ 54.52
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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (CID 169161607) is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is O=C1CCC(N2Cc3cc(N4CCN(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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
The InChIKey is CAJJWXBJVWUIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN12O5/c41-29-20-26(45-40(57)46-30-22-42-32-12-13-44-53(32)36(30)24-5-1-2-6-24)21-43-35(29)37-48-34(58-49-37)7-3-4-14-50-15-17-51(18-16-50)27-8-9-28-25(19-27)23-52(39(28)56)31-10-11-33(54)47-38(31)55/h8-9,12-13,19-22,24,31H,1-7,10-11,14-18,23H2,(H2,45,46,57)(H,47,54,55).
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)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea has a molecular weight of 790.86 g/mol, XLogP of 4.52, 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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is sourced from PubChem (CID 169161607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).