N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)

C30H31N9O3S2Y2-2 — CID 59850043

IUPACN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)N3CCN(c4ncnc5[nH]cc(-c6c(C)[c-]c(C)[c-]c6C)c45)CC3)cc2)s1.[Y].[Y]
InChIInChI=1S/C30H31N9O3S2.2Y/c1-5-24-35-36-29(43-24)37-44(41,42)22-8-6-21(7-9-22)34-30(40)39-12-10-38(11-13-39)28-26-23(16-31-27(26)32-17-33-28)25-19(3)14-18(2)15-20(25)4;;/h6-9,16-17H,5,10-13H2,1-4H3,(H,34,40)(H,36,37)(H,31,32,33);;/q-2;;
InChIKeyGRWJUYATUFHODO-UHFFFAOYSA-N
MW807.58 g/mol
LogP4.71
Rot. Bonds7

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium) (PubChem CID 59850043) has the molecular formula C30H31N9O3S2Y2-2 and a molecular weight of 807.58 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium).

Molecular Properties

Compound NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)
PubChem CID59850043
Molecular FormulaC30H31N9O3S2Y2-2
Molecular Weight807.58 g/mol
Exact Mass807.01
IUPAC NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)N3CCN(c4ncnc5[nH]cc(-c6c(C)[c-]c(C)[c-]c6C)c45)CC3)cc2)s1.[Y].[Y]
InChIInChI=1S/C30H31N9O3S2.2Y/c1-5-24-35-36-29(43-24)37-44(41,42)22-8-6-21(7-9-22)34-30(40)39-12-10-38(11-13-39)28-26-23(16-31-27(26)32-17-33-28)25-19(3)14-18(2)15-20(25)4;;/h6-9,16-17H,5,10-13H2,1-4H3,(H,34,40)(H,36,37)(H,31,32,33);;/q-2;;
InChIKeyGRWJUYATUFHODO-UHFFFAOYSA-N
XLogP4.71
TPSA149.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)?
The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium) (CID 59850043) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium).
What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)?
The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium) is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)N3CCN(c4ncnc5[nH]cc(-c6c(C)[c-]c(C)[c-]c6C)c45)CC3)cc2)s1.[Y].[Y].
What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)?
The InChIKey is GRWJUYATUFHODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O3S2.2Y/c1-5-24-35-36-29(43-24)37-44(41,42)22-8-6-21(7-9-22)34-30(40)39-12-10-38(11-13-39)28-26-23(16-31-27(26)32-17-33-28)25-19(3)14-18(2)15-20(25)4;;/h6-9,16-17H,5,10-13H2,1-4H3,(H,34,40)(H,36,37)(H,31,32,33);;/q-2;;.
What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium)?
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium) has a molecular weight of 807.58 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;bis(yttrium) is sourced from PubChem (CID 59850043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).