4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide

C45H59N11O5 — CID 146396621

IUPAC4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCN4CCN(CCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C45H59N11O5/c1-30(2)36-28-47-56-41(36)50-45(61-34-17-21-52(3)22-18-34)51-44(56)46-27-31-11-13-33(14-12-31)48-39(57)10-6-20-54-25-23-53(24-26-54)19-5-8-32-7-4-9-35-37(32)29-55(43(35)60)38-15-16-40(58)49-42(38)59/h4,7,9,11-14,28,30,34,38H,5-6,8,10,15-27,29H2,1-3H3,(H,48,57)(H,46,50,51)(H,49,58,59)
InChIKeyREUXTJMXDJZRTP-UHFFFAOYSA-N
MW834.04 g/mol
LogP4.06
Rot. Bonds16

About 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide

4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide (PubChem CID 146396621) has the molecular formula C45H59N11O5 and a molecular weight of 834.04 g/mol. Its IUPAC name is 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
PubChem CID146396621
Molecular FormulaC45H59N11O5
Molecular Weight834.04 g/mol
Exact Mass833.47
IUPAC Name4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCN4CCN(CCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C45H59N11O5/c1-30(2)36-28-47-56-41(36)50-45(61-34-17-21-52(3)22-18-34)51-44(56)46-27-31-11-13-33(14-12-31)48-39(57)10-6-20-54-25-23-53(24-26-54)19-5-8-32-7-4-9-35-37(32)29-55(43(35)60)38-15-16-40(58)49-42(38)59/h4,7,9,11-14,28,30,34,38H,5-6,8,10,15-27,29H2,1-3H3,(H,48,57)(H,46,50,51)(H,49,58,59)
InChIKeyREUXTJMXDJZRTP-UHFFFAOYSA-N
XLogP4.06
TPSA169.64 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.04
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide?
The IUPAC name of 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide (CID 146396621) is 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide?
The canonical SMILES for 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCN4CCN(CCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide?
The InChIKey is REUXTJMXDJZRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N11O5/c1-30(2)36-28-47-56-41(36)50-45(61-34-17-21-52(3)22-18-34)51-44(56)46-27-31-11-13-33(14-12-31)48-39(57)10-6-20-54-25-23-53(24-26-54)19-5-8-32-7-4-9-35-37(32)29-55(43(35)60)38-15-16-40(58)49-42(38)59/h4,7,9,11-14,28,30,34,38H,5-6,8,10,15-27,29H2,1-3H3,(H,48,57)(H,46,50,51)(H,49,58,59).
What are the key properties of 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide?
4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide has a molecular weight of 834.04 g/mol, XLogP of 4.06, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 146396621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).