4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C75H74Cl2N22O6S8 — CID 158236999

About 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158236999) has the molecular formula C75H74Cl2N22O6S8 and a molecular weight of 1707.01 g/mol. Its IUPAC name is 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158236999
• Molecular Formula: C75H74Cl2N22O6S8
• Molecular Weight: 1707.01 g/mol
• Exact Mass: 1704.33
• IUPAC Name: 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCc1nnc(CS(=O)(=O)c2ccc(Nc3ncnc4[nH]cc(-c5ccc(C)cc5)c34)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C)c(Cl)c6)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)cc2)s1
• InChI: InChI=1S/C29H29ClN8O2S3.C24H22N6O2S2.C22H23ClN8O2S3/c1-3-24-34-35-29(42-24)36-43(39,40)21-8-5-19(6-9-21)14-25(41)37-10-12-38(13-11-37)28-26-22(16-31-27(26)32-17-33-28)20-7-4-18(2)23(30)15-20;1-3-20-29-30-21(33-20)13-34(31,32)18-10-8-17(9-11-18)28-24-22-19(12-25-23(22)26-14-27-24)16-6-4-15(2)5-7-16;1-2-17-27-28-22(35-17)29-36(32,33)15-5-3-14(4-6-15)11-18(34)30-7-9-31(10-8-30)21-19-16(23)12-24-20(19)25-13-26-21/h4-9,15-17H,3,10-14H2,1-2H3,(H,35,36)(H,31,32,33);4-12,14H,3,13H2,1-2H3,(H2,25,26,27,28);3-6,12-13H,2,7-11H2,1H3,(H,28,29)(H,24,25,26)
• InChIKey: GFBSPULXPFLCPP-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 353.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1707.01
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 158236999) is 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCc1nnc(CS(=O)(=O)c2ccc(Nc3ncnc4[nH]cc(-c5ccc(C)cc5)c34)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C)c(Cl)c6)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)cc2)s1.

What is the InChIKey of 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GFBSPULXPFLCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O2S3.C24H22N6O2S2.C22H23ClN8O2S3/c1-3-24-34-35-29(42-24)36-43(39,40)21-8-5-19(6-9-21)14-25(41)37-10-12-38(13-11-37)28-26-22(16-31-27(26)32-17-33-28)20-7-4-18(2)23(30)15-20;1-3-20-29-30-21(33-20)13-34(31,32)18-10-8-17(9-11-18)28-24-22-19(12-25-23(22)26-14-27-24)16-6-4-15(2)5-7-16;1-2-17-27-28-22(35-17)29-36(32,33)15-5-3-14(4-6-15)11-18(34)30-7-9-31(10-8-30)21-19-16(23)12-24-20(19)25-13-26-21/h4-9,15-17H,3,10-14H2,1-2H3,(H,35,36)(H,31,32,33);4-12,14H,3,13H2,1-2H3,(H2,25,26,27,28);3-6,12-13H,2,7-11H2,1H3,(H,28,29)(H,24,25,26).

What are the key properties of 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1707.01 g/mol, XLogP of 14.08, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-(3-chloro-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[2-[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158236999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).