7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium)

C102H91Cl4I2N27O6S7Y6-6 — CID 158604012

About 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium)

7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium) (PubChem CID 158604012) has the molecular formula C102H91Cl4I2N27O6S7Y6-6 and a molecular weight of 2944.56 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium).

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium)
• PubChem CID: 158604012
• Molecular Formula: C102H91Cl4I2N27O6S7Y6-6
• Molecular Weight: 2944.56 g/mol
• Exact Mass: 2940.69
• IUPAC Name: 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium)
• SMILES: CCc1nnc(CS(=O)(=O)c2ccc(N=C=S)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(-c6c(C)[c-]c(C)[c-]c6C)c45)CC3)cc2)s1.Cc1[c-]c(C)c(-c2c[nH]c3ncnc(Cl)c23)c(C)[c-]1.Cc1[c-]c(C)c(-c2c[nH]c3ncnc(N4CCCCC4)c23)c(C)[c-]1.Clc1ncnc2[nH]cc(I)c12.Clc1ncnc2[nH]ccc12.O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)ncnc21.[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C31H32N8O2S3.C20H22N4.C15H12ClN3.C12H7ClIN3O2S.C12H11N3O2S3.C6H3ClIN3.C6H4ClN3.6Y/c1-5-25-35-36-31(43-25)37-44(40,41)23-8-6-22(7-9-23)16-26(42)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;1-13-9-14(2)17(15(3)10-13)16-11-21-19-18(16)20(23-12-22-19)24-7-5-4-6-8-24;1-8-4-9(2)12(10(3)5-8)11-6-17-15-13(11)14(16)18-7-19-15;13-11-10-9(14)6-17(12(10)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-2-11-14-15-12(19-11)7-20(16,17)10-5-3-9(4-6-10)13-8-18;7-5-4-3(8)1-9-6(4)11-2-10-5;7-5-4-1-2-8-6(4)10-3-9-5;;;;;;/h6-9,17-18H,5,10-13,16H2,1-4H3,(H,36,37)(H,32,33,34);11-12H,4-8H2,1-3H3,(H,21,22,23);6-7H,1-3H3,(H,17,18,19);1-7H;3-6H,2,7H2,1H3;1-2H,(H,9,10,11);1-3H,(H,8,9,10);;;;;;/q3*-2
• InChIKey: LLHKSHBOMUSVIX-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 426.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2944.56
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium)?

The IUPAC name of 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium) (CID 158604012) is 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium).

What is the SMILES notation for 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium)?

The canonical SMILES for 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium) is CCc1nnc(CS(=O)(=O)c2ccc(N=C=S)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(-c6c(C)[c-]c(C)[c-]c6C)c45)CC3)cc2)s1.Cc1[c-]c(C)c(-c2c[nH]c3ncnc(Cl)c23)c(C)[c-]1.Cc1[c-]c(C)c(-c2c[nH]c3ncnc(N4CCCCC4)c23)c(C)[c-]1.Clc1ncnc2[nH]cc(I)c12.Clc1ncnc2[nH]ccc12.O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)ncnc21.[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium)?

The InChIKey is LLHKSHBOMUSVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2S3.C20H22N4.C15H12ClN3.C12H7ClIN3O2S.C12H11N3O2S3.C6H3ClIN3.C6H4ClN3.6Y/c1-5-25-35-36-31(43-25)37-44(40,41)23-8-6-22(7-9-23)16-26(42)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;1-13-9-14(2)17(15(3)10-13)16-11-21-19-18(16)20(23-12-22-19)24-7-5-4-6-8-24;1-8-4-9(2)12(10(3)5-8)11-6-17-15-13(11)14(16)18-7-19-15;13-11-10-9(14)6-17(12(10)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-2-11-14-15-12(19-11)7-20(16,17)10-5-3-9(4-6-10)13-8-18;7-5-4-3(8)1-9-6(4)11-2-10-5;7-5-4-1-2-8-6(4)10-3-9-5;;;;;;/h6-9,17-18H,5,10-13,16H2,1-4H3,(H,36,37)(H,32,33,34);11-12H,4-8H2,1-3H3,(H,21,22,23);6-7H,1-3H3,(H,17,18,19);1-7H;3-6H,2,7H2,1H3;1-2H,(H,9,10,11);1-3H,(H,8,9,10);;;;;;/q3*-2;;;;;;;;;;.

What are the key properties of 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium)?

7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium) has a molecular weight of 2944.56 g/mol, XLogP of 22.55, 18 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;2-ethyl-5-[(4-isothiocyanatophenyl)sulfonylmethyl]-1,3,4-thiadiazole;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-sulfanylidene-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;4-piperidin-1-yl-5-(2,4,6-trimethylbenzene-3,5-diid-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hexakis(yttrium) is sourced from PubChem (CID 158604012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).