6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide

C49H67N11O5 — CID 146396686

IUPAC6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCN4CCN(CCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C49H67N11O5/c1-34(2)40-32-51-60-45(40)54-49(65-38-21-25-56(3)26-22-38)55-48(60)50-31-35-15-17-37(18-16-35)52-43(61)14-7-5-9-24-58-29-27-57(28-30-58)23-8-4-6-11-36-12-10-13-39-41(36)33-59(47(39)64)42-19-20-44(62)53-46(42)63/h10,12-13,15-18,32,34,38,42H,4-9,11,14,19-31,33H2,1-3H3,(H,52,61)(H,50,54,55)(H,53,62,63)
InChIKeySCSHYDIRGPXXHE-UHFFFAOYSA-N
MW890.15 g/mol
LogP5.62
Rot. Bonds20

About 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide

6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide (PubChem CID 146396686) has the molecular formula C49H67N11O5 and a molecular weight of 890.15 g/mol. Its IUPAC name is 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide.

Molecular Properties

Compound Name6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide
PubChem CID146396686
Molecular FormulaC49H67N11O5
Molecular Weight890.15 g/mol
Exact Mass889.53
IUPAC Name6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCN4CCN(CCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C49H67N11O5/c1-34(2)40-32-51-60-45(40)54-49(65-38-21-25-56(3)26-22-38)55-48(60)50-31-35-15-17-37(18-16-35)52-43(61)14-7-5-9-24-58-29-27-57(28-30-58)23-8-4-6-11-36-12-10-13-39-41(36)33-59(47(39)64)42-19-20-44(62)53-46(42)63/h10,12-13,15-18,32,34,38,42H,4-9,11,14,19-31,33H2,1-3H3,(H,52,61)(H,50,54,55)(H,53,62,63)
InChIKeySCSHYDIRGPXXHE-UHFFFAOYSA-N
XLogP5.62
TPSA169.64 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.15
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide?
The IUPAC name of 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide (CID 146396686) is 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide.
What is the SMILES notation for 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide?
The canonical SMILES for 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCN4CCN(CCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide?
The InChIKey is SCSHYDIRGPXXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N11O5/c1-34(2)40-32-51-60-45(40)54-49(65-38-21-25-56(3)26-22-38)55-48(60)50-31-35-15-17-37(18-16-35)52-43(61)14-7-5-9-24-58-29-27-57(28-30-58)23-8-4-6-11-36-12-10-13-39-41(36)33-59(47(39)64)42-19-20-44(62)53-46(42)63/h10,12-13,15-18,32,34,38,42H,4-9,11,14,19-31,33H2,1-3H3,(H,52,61)(H,50,54,55)(H,53,62,63).
What are the key properties of 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide?
6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide has a molecular weight of 890.15 g/mol, XLogP of 5.62, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]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]hexanamide is sourced from PubChem (CID 146396686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).