7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C80H101BClI2N19O14S3 — CID 158361152

About 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158361152) has the molecular formula C80H101BClI2N19O14S3 and a molecular weight of 1949.08 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158361152
• Molecular Formula: C80H101BClI2N19O14S3
• Molecular Weight: 1949.08 g/mol
• Exact Mass: 1947.48
• IUPAC Name: 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2ncnc3c2cc(I)n3S(=O)(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.Cn1cc(-c2cc3c(N4CCC(NC(=O)OC(C)(C)C)CC4)ncnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21
• InChI: InChI=1S/C26H31N7O4S.C22H26IN5O4S.C12H7ClIN3O2S.C10H17BN2O2.C10H20N2O2/c1-26(2,3)37-25(34)30-19-10-12-32(13-11-19)23-21-14-22(18-15-29-31(4)16-18)33(24(21)28-17-27-23)38(35,36)20-8-6-5-7-9-20;1-22(2,3)32-21(29)26-15-9-11-27(12-10-15)19-17-13-18(23)28(20(17)25-14-24-19)33(30,31)16-7-5-4-6-8-16;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h5-9,14-17,19H,10-13H2,1-4H3,(H,30,34);4-8,13-15H,9-12H2,1-3H3,(H,26,29);1-7H;6-7H,1-5H3;8,11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: GTMGZEZNSCYMKE-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 382.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.08
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158361152) is 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)OC(=O)NC1CCN(c2ncnc3c2cc(I)n3S(=O)(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.Cn1cc(-c2cc3c(N4CCC(NC(=O)OC(C)(C)C)CC4)ncnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21.

What is the InChIKey of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is GTMGZEZNSCYMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S.C22H26IN5O4S.C12H7ClIN3O2S.C10H17BN2O2.C10H20N2O2/c1-26(2,3)37-25(34)30-19-10-12-32(13-11-19)23-21-14-22(18-15-29-31(4)16-18)33(24(21)28-17-27-23)38(35,36)20-8-6-5-7-9-20;1-22(2,3)32-21(29)26-15-9-11-27(12-10-15)19-17-13-18(23)28(20(17)25-14-24-19)33(30,31)16-7-5-4-6-8-16;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h5-9,14-17,19H,10-13H2,1-4H3,(H,30,34);4-8,13-15H,9-12H2,1-3H3,(H,26,29);1-7H;6-7H,1-5H3;8,11H,4-7H2,1-3H3,(H,12,13).

What are the key properties of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1949.08 g/mol, XLogP of 12.24, 13 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-[1-[7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158361152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).