N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C87H101BIN21O12S5 — CID 158971290

About N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158971290) has the molecular formula C87H101BIN21O12S5 and a molecular weight of 1930.95 g/mol. Its IUPAC name is N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158971290
• Molecular Formula: C87H101BIN21O12S5
• Molecular Weight: 1930.95 g/mol
• Exact Mass: 1929.57
• IUPAC Name: N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4c3cc(-c3cnn(C)c3)n4S(=O)(=O)c3ccccc3)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4c3cc(I)n4S(=O)(=O)c3ccccc3)CC2)cc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C29H31N7O4S2.C25H26IN5O4S2.C23H27N7O2S.C10H17BN2O2/c1-3-21-9-11-24(12-10-21)41(37,38)33-23-13-15-35(16-14-23)28-26-17-27(22-18-32-34(2)19-22)36(29(26)31-20-30-28)42(39,40)25-7-5-4-6-8-25;1-2-18-8-10-20(11-9-18)36(32,33)29-19-12-14-30(15-13-19)24-22-16-23(26)31(25(22)28-17-27-24)37(34,35)21-6-4-3-5-7-21;1-3-16-4-6-19(7-5-16)33(31,32)28-18-8-10-30(11-9-18)23-20-12-21(17-13-26-29(2)14-17)27-22(20)24-15-25-23;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-12,17-20,23,33H,3,13-16H2,1-2H3;3-11,16-17,19,29H,2,12-15H2,1H3;4-7,12-15,18,28H,3,8-11H2,1-2H3,(H,24,25,27);6-7H,1-5H3
• InChIKey: JNVVHUBCPSMZEA-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 391.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.95
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158971290) is N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4c3cc(-c3cnn(C)c3)n4S(=O)(=O)c3ccccc3)CC2)cc1.CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4c3cc(I)n4S(=O)(=O)c3ccccc3)CC2)cc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is JNVVHUBCPSMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4S2.C25H26IN5O4S2.C23H27N7O2S.C10H17BN2O2/c1-3-21-9-11-24(12-10-21)41(37,38)33-23-13-15-35(16-14-23)28-26-17-27(22-18-32-34(2)19-22)36(29(26)31-20-30-28)42(39,40)25-7-5-4-6-8-25;1-2-18-8-10-20(11-9-18)36(32,33)29-19-12-14-30(15-13-19)24-22-16-23(26)31(25(22)28-17-27-24)37(34,35)21-6-4-3-5-7-21;1-3-16-4-6-19(7-5-16)33(31,32)28-18-8-10-30(11-9-18)23-20-12-21(17-13-26-29(2)14-17)27-22(20)24-15-25-23;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-12,17-20,23,33H,3,13-16H2,1-2H3;3-11,16-17,19,29H,2,12-15H2,1H3;4-7,12-15,18,28H,3,8-11H2,1-2H3,(H,24,25,27);6-7H,1-5H3.

What are the key properties of N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1930.95 g/mol, XLogP of 10.95, 22 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-ethylbenzenesulfonamide;4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158971290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).