1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

C43H50N12O6 — CID 169161784

IUPAC1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)n4)c(C)c3)c(C3CCCO3)n2n1
InChIInChI=1S/C43H50N12O6/c1-26-20-29(46-43(59)47-32-24-44-35-21-27(2)50-55(35)39(32)34-8-7-19-60-34)23-45-38(26)40-49-37(61-51-40)9-5-3-4-6-14-52-15-17-53(18-16-52)30-10-11-31-28(22-30)25-54(42(31)58)33-12-13-36(56)48-41(33)57/h10-11,20-24,33-34H,3-9,12-19,25H2,1-2H3,(H2,46,47,59)(H,48,56,57)
InChIKeyFOYGZJUNJWCWFC-UHFFFAOYSA-N
MW830.95 g/mol
LogP4.97
Rot. Bonds13

About 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169161784) has the molecular formula C43H50N12O6 and a molecular weight of 830.95 g/mol. Its IUPAC name is 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID169161784
Molecular FormulaC43H50N12O6
Molecular Weight830.95 g/mol
Exact Mass830.40
IUPAC Name1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)n4)c(C)c3)c(C3CCCO3)n2n1
InChIInChI=1S/C43H50N12O6/c1-26-20-29(46-43(59)47-32-24-44-35-21-27(2)50-55(35)39(32)34-8-7-19-60-34)23-45-38(26)40-49-37(61-51-40)9-5-3-4-6-14-52-15-17-53(18-16-52)30-10-11-31-28(22-30)25-54(42(31)58)33-12-13-36(56)48-41(33)57/h10-11,20-24,33-34H,3-9,12-19,25H2,1-2H3,(H2,46,47,59)(H,48,56,57)
InChIKeyFOYGZJUNJWCWFC-UHFFFAOYSA-N
XLogP4.97
TPSA205.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.95
LogP ≤ 54.97
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'}

Analyze 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169161784) is 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is Cc1cc2ncc(NC(=O)Nc3cnc(-c4noc(CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)n4)c(C)c3)c(C3CCCO3)n2n1.
What is the InChIKey of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is FOYGZJUNJWCWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N12O6/c1-26-20-29(46-43(59)47-32-24-44-35-21-27(2)50-55(35)39(32)34-8-7-19-60-34)23-45-38(26)40-49-37(61-51-40)9-5-3-4-6-14-52-15-17-53(18-16-52)30-10-11-31-28(22-30)25-54(42(31)58)33-12-13-36(56)48-41(33)57/h10-11,20-24,33-34H,3-9,12-19,25H2,1-2H3,(H2,46,47,59)(H,48,56,57).
What are the key properties of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 830.95 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-[2-methyl-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169161784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).