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

C43H52N12O7 — CID 169161524

IUPAC1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1N1CCN(C(=O)CCOCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C43H52N12O7/c1-28-23-30(47-43(60)48-33-26-44-36-8-10-46-55(36)39(33)35-3-2-20-62-35)25-45-40(28)53-17-15-52(16-18-53)38(57)9-21-61-22-19-50-11-13-51(14-12-50)31-4-5-32-29(24-31)27-54(42(32)59)34-6-7-37(56)49-41(34)58/h4-5,8,10,23-26,34-35H,2-3,6-7,9,11-22,27H2,1H3,(H2,47,48,60)(H,49,56,58)
InChIKeyGNEPROBKUISDNY-UHFFFAOYSA-N
MW848.97 g/mol
LogP2.57
Rot. Bonds12

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

1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169161524) has the molecular formula C43H52N12O7 and a molecular weight of 848.97 g/mol. Its IUPAC name is 1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID169161524
Molecular FormulaC43H52N12O7
Molecular Weight848.97 g/mol
Exact Mass848.41
IUPAC Name1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1N1CCN(C(=O)CCOCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C43H52N12O7/c1-28-23-30(47-43(60)48-33-26-44-36-8-10-46-55(36)39(33)35-3-2-20-62-35)25-45-40(28)53-17-15-52(16-18-53)38(57)9-21-61-22-19-50-11-13-51(14-12-50)31-4-5-32-29(24-31)27-54(42(32)59)34-6-7-37(56)49-41(34)58/h4-5,8,10,23-26,34-35H,2-3,6-7,9,11-22,27H2,1H3,(H2,47,48,60)(H,49,56,58)
InChIKeyGNEPROBKUISDNY-UHFFFAOYSA-N
XLogP2.57
TPSA199.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.97
LogP ≤ 52.57
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-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[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-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169161524) is 1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1N1CCN(C(=O)CCOCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of 1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is GNEPROBKUISDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N12O7/c1-28-23-30(47-43(60)48-33-26-44-36-8-10-46-55(36)39(33)35-3-2-20-62-35)25-45-40(28)53-17-15-52(16-18-53)38(57)9-21-61-22-19-50-11-13-51(14-12-50)31-4-5-32-29(24-31)27-54(42(32)59)34-6-7-37(56)49-41(34)58/h4-5,8,10,23-26,34-35H,2-3,6-7,9,11-22,27H2,1H3,(H2,47,48,60)(H,49,56,58).
What are the key properties of 1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 848.97 g/mol, XLogP of 2.57, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169161524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).