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

C43H50N12O5 — CID 176755755

IUPAC1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1C1=NCC(CCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)N(C)C3=O)C4=O)CC2)=N1
InChIInChI=1S/C43H50N12O5/c1-27-21-30(49-43(59)50-33-25-44-36-13-14-47-55(36)39(33)35-8-6-20-60-35)24-45-38(27)40-46-23-29(48-40)7-4-3-5-15-52-16-18-53(19-17-52)31-9-10-32-28(22-31)26-54(41(32)57)34-11-12-37(56)51(2)42(34)58/h9-10,13-14,21-22,24-25,34-35H,3-8,11-12,15-20,23,26H2,1-2H3,(H2,49,50,59)
InChIKeyNIUKUSSSTPMOEU-UHFFFAOYSA-N
MW814.95 g/mol
LogP4.62
Rot. Bonds12

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

1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 176755755) has the molecular formula C43H50N12O5 and a molecular weight of 814.95 g/mol. Its IUPAC name is 1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID176755755
Molecular FormulaC43H50N12O5
Molecular Weight814.95 g/mol
Exact Mass814.40
IUPAC Name1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1C1=NCC(CCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)N(C)C3=O)C4=O)CC2)=N1
InChIInChI=1S/C43H50N12O5/c1-27-21-30(49-43(59)50-33-25-44-36-13-14-47-55(36)39(33)35-8-6-20-60-35)24-45-38(27)40-46-23-29(48-40)7-4-3-5-15-52-16-18-53(19-17-52)31-9-10-32-28(22-31)26-54(41(32)57)34-11-12-37(56)51(2)42(34)58/h9-10,13-14,21-22,24-25,34-35H,3-8,11-12,15-20,23,26H2,1-2H3,(H2,49,50,59)
InChIKeyNIUKUSSSTPMOEU-UHFFFAOYSA-N
XLogP4.62
TPSA182.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 176755755) is 1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1C1=NCC(CCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)N(C)C3=O)C4=O)CC2)=N1.
What is the InChIKey of 1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is NIUKUSSSTPMOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N12O5/c1-27-21-30(49-43(59)50-33-25-44-36-13-14-47-55(36)39(33)35-8-6-20-60-35)24-45-38(27)40-46-23-29(48-40)7-4-3-5-15-52-16-18-53(19-17-52)31-9-10-32-28(22-31)26-54(41(32)57)34-11-12-37(56)51(2)42(34)58/h9-10,13-14,21-22,24-25,34-35H,3-8,11-12,15-20,23,26H2,1-2H3,(H2,49,50,59).
What are the key properties of 1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 814.95 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-6-[5-[5-[4-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-4H-imidazol-2-yl]-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 176755755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).