N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)

C31H32N8O3S2Y2-2 — CID 58497291

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)
SMILESCCc1nnc(NS(=O)(=O)c2ccc(CC(=O)N3CCN(c4ncnc5[nH]cc(-c6c(C)[c-]c(C)[c-]c6C)c45)CC3)cc2)s1.[Y].[Y]
InChIInChI=1S/C31H32N8O3S2.2Y/c1-5-25-35-36-31(43-25)37-44(41,42)23-8-6-22(7-9-23)16-26(40)38-10-12-39(13-11-38)30-28-24(17-32-29(28)33-18-34-30)27-20(3)14-19(2)15-21(27)4;;/h6-9,17-18H,5,10-13,16H2,1-4H3,(H,36,37)(H,32,33,34);;/q-2;;
InChIKeyFWRJUOWZOIUBRD-UHFFFAOYSA-N
MW806.60 g/mol
LogP4.25
Rot. Bonds8

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium) (PubChem CID 58497291) has the molecular formula C31H32N8O3S2Y2-2 and a molecular weight of 806.60 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium).

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)
PubChem CID58497291
Molecular FormulaC31H32N8O3S2Y2-2
Molecular Weight806.60 g/mol
Exact Mass806.02
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)
SMILESCCc1nnc(NS(=O)(=O)c2ccc(CC(=O)N3CCN(c4ncnc5[nH]cc(-c6c(C)[c-]c(C)[c-]c6C)c45)CC3)cc2)s1.[Y].[Y]
InChIInChI=1S/C31H32N8O3S2.2Y/c1-5-25-35-36-31(43-25)37-44(41,42)23-8-6-22(7-9-23)16-26(40)38-10-12-39(13-11-38)30-28-24(17-32-29(28)33-18-34-30)27-20(3)14-19(2)15-21(27)4;;/h6-9,17-18H,5,10-13,16H2,1-4H3,(H,36,37)(H,32,33,34);;/q-2;;
InChIKeyFWRJUOWZOIUBRD-UHFFFAOYSA-N
XLogP4.25
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium) (CID 58497291) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium).
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium) is CCc1nnc(NS(=O)(=O)c2ccc(CC(=O)N3CCN(c4ncnc5[nH]cc(-c6c(C)[c-]c(C)[c-]c6C)c45)CC3)cc2)s1.[Y].[Y].
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)?
The InChIKey is FWRJUOWZOIUBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3S2.2Y/c1-5-25-35-36-31(43-25)37-44(41,42)23-8-6-22(7-9-23)16-26(40)38-10-12-39(13-11-38)30-28-24(17-32-29(28)33-18-34-30)27-20(3)14-19(2)15-21(27)4;;/h6-9,17-18H,5,10-13,16H2,1-4H3,(H,36,37)(H,32,33,34);;/q-2;;.
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium)?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium) has a molecular weight of 806.60 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-oxo-2-[4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]benzenesulfonamide;bis(yttrium) is sourced from PubChem (CID 58497291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).