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

C42H45FN12O6 — CID 169161891

IUPAC1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C42H45FN12O6/c1-24-19-26(47-42(60)48-30-23-44-33-12-13-46-55(33)37(30)25-7-4-5-8-25)22-45-36(24)38-50-35(61-51-38)9-3-2-6-14-52-15-17-53(18-16-52)32-21-28-27(20-29(32)43)40(58)54(41(28)59)31-10-11-34(56)49-39(31)57/h12-13,19-23,25,31H,2-11,14-18H2,1H3,(H2,47,48,60)(H,49,56,57)
InChIKeyLHTMWBIKMSYNPV-UHFFFAOYSA-N
MW832.90 g/mol
LogP4.86
Rot. Bonds12

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

1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (PubChem CID 169161891) has the molecular formula C42H45FN12O6 and a molecular weight of 832.90 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)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
PubChem CID169161891
Molecular FormulaC42H45FN12O6
Molecular Weight832.90 g/mol
Exact Mass832.36
IUPAC Name1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C42H45FN12O6/c1-24-19-26(47-42(60)48-30-23-44-33-12-13-46-55(33)37(30)25-7-4-5-8-25)22-45-36(24)38-50-35(61-51-38)9-3-2-6-14-52-15-17-53(18-16-52)32-21-28-27(20-29(32)43)40(58)54(41(28)59)31-10-11-34(56)49-39(31)57/h12-13,19-23,25,31H,2-11,14-18H2,1H3,(H2,47,48,60)(H,49,56,57)
InChIKeyLHTMWBIKMSYNPV-UHFFFAOYSA-N
XLogP4.86
TPSA213.16 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.90
LogP ≤ 54.86
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'}

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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)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (CID 169161891) is 1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCCCCN2CCN(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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
The InChIKey is LHTMWBIKMSYNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN12O6/c1-24-19-26(47-42(60)48-30-23-44-33-12-13-46-55(33)37(30)25-7-4-5-8-25)22-45-36(24)38-50-35(61-51-38)9-3-2-6-14-52-15-17-53(18-16-52)32-21-28-27(20-29(32)43)40(58)54(41(28)59)31-10-11-34(56)49-39(31)57/h12-13,19-23,25,31H,2-11,14-18H2,1H3,(H2,47,48,60)(H,49,56,57).
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)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?
1-(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea has a molecular weight of 832.90 g/mol, XLogP of 4.86, 12 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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 169161891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).