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

C40H41FN12O6 — CID 169161956

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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H41FN12O6/c41-28-19-25(45-40(58)46-29-21-42-31-12-13-44-53(31)36(29)23-4-1-2-5-23)20-43-35(28)37-48-33(59-49-37)6-3-7-34(55)51-16-14-50(15-17-51)26-8-9-27-24(18-26)22-52(39(27)57)30-10-11-32(54)47-38(30)56/h8-9,12-13,18-21,23,30H,1-7,10-11,14-17,22H2,(H2,45,46,58)(H,47,54,56)
InChIKeyCQGVXIFBDHFZQQ-UHFFFAOYSA-N
MW804.84 g/mol
LogP4.05
Rot. Bonds10

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]-4-oxobutyl]-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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (PubChem CID 169161956) has the molecular formula C40H41FN12O6 and a molecular weight of 804.84 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]-4-oxobutyl]-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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
PubChem CID169161956
Molecular FormulaC40H41FN12O6
Molecular Weight804.84 g/mol
Exact Mass804.33
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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea
SMILESO=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CCCC7)cc6F)no5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C40H41FN12O6/c41-28-19-25(45-40(58)46-29-21-42-31-12-13-44-53(31)36(29)23-4-1-2-5-23)20-43-35(28)37-48-33(59-49-37)6-3-7-34(55)51-16-14-50(15-17-51)26-8-9-27-24(18-26)22-52(39(27)57)30-10-11-32(54)47-38(30)56/h8-9,12-13,18-21,23,30H,1-7,10-11,14-17,22H2,(H2,45,46,58)(H,47,54,56)
InChIKeyCQGVXIFBDHFZQQ-UHFFFAOYSA-N
XLogP4.05
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.84
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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]-4-oxobutyl]-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]-4-oxobutyl]-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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea (CID 169161956) 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]-4-oxobutyl]-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]-4-oxobutyl]-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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCc5nc(-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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea?
The InChIKey is CQGVXIFBDHFZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN12O6/c41-28-19-25(45-40(58)46-29-21-42-31-12-13-44-53(31)36(29)23-4-1-2-5-23)20-43-35(28)37-48-33(59-49-37)6-3-7-34(55)51-16-14-50(15-17-51)26-8-9-27-24(18-26)22-52(39(27)57)30-10-11-32(54)47-38(30)56/h8-9,12-13,18-21,23,30H,1-7,10-11,14-17,22H2,(H2,45,46,58)(H,47,54,56).
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)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]-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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea has a molecular weight of 804.84 g/mol, XLogP of 4.05, 10 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]-4-oxobutyl]-1,2,4-oxadiazol-3-yl]-5-fluoro-3-pyridinyl]urea is sourced from PubChem (CID 169161956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).