7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C85H90ClF2I2N17O12S3 — CID 159693720

About 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 159693720) has the molecular formula C85H90ClF2I2N17O12S3 and a molecular weight of 1965.22 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 159693720
• Molecular Formula: C85H90ClF2I2N17O12S3
• Molecular Weight: 1965.22 g/mol
• Exact Mass: 1963.39
• IUPAC Name: 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2ncnc3c2C=C(c2ccc(F)cc2)C3)CCN1C(=O)OC(C)(C)C.C[C@@H]1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.C[C@@H]1CN(c2ncnc3c2cc(I)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21
• InChI: InChI=1S/C28H30FN5O4S.C23H27FN4O2.C22H26IN5O4S.C12H7ClIN3O2S/c1-19-17-32(14-15-33(19)27(35)38-28(2,3)4)25-23-16-24(20-10-12-21(29)13-11-20)34(26(23)31-18-30-25)39(36,37)22-8-6-5-7-9-22;1-15-13-27(9-10-28(15)22(29)30-23(2,3)4)21-19-11-17(12-20(19)25-14-26-21)16-5-7-18(24)8-6-16;1-15-13-26(10-11-27(15)21(29)32-22(2,3)4)19-17-12-18(23)28(20(17)25-14-24-19)33(30,31)16-8-6-5-7-9-16;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8/h5-13,16,18-19H,14-15,17H2,1-4H3;5-8,11,14-15H,9-10,12-13H2,1-4H3;5-9,12,14-15H,10-11,13H2,1-4H3;1-7H/t19-;2*15-;/m111./s1
• InChIKey: MWSSHQFEWONSCS-MQNKVHAASA-N
• XLogP: 15.72
• TPSA: 318.67 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.22
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 159693720) is 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C=C(c2ccc(F)cc2)C3)CCN1C(=O)OC(C)(C)C.C[C@@H]1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.C[C@@H]1CN(c2ncnc3c2cc(I)n3S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.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 (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is MWSSHQFEWONSCS-MQNKVHAASA-N. The full InChI is InChI=1S/C28H30FN5O4S.C23H27FN4O2.C22H26IN5O4S.C12H7ClIN3O2S/c1-19-17-32(14-15-33(19)27(35)38-28(2,3)4)25-23-16-24(20-10-12-21(29)13-11-20)34(26(23)31-18-30-25)39(36,37)22-8-6-5-7-9-22;1-15-13-27(9-10-28(15)22(29)30-23(2,3)4)21-19-11-17(12-20(19)25-14-26-21)16-5-7-18(24)8-6-16;1-15-13-26(10-11-27(15)21(29)32-22(2,3)4)19-17-12-18(23)28(20(17)25-14-24-19)33(30,31)16-8-6-5-7-9-16;13-11-9-6-10(14)17(12(9)16-7-15-11)20(18,19)8-4-2-1-3-5-8/h5-13,16,18-19H,14-15,17H2,1-4H3;5-8,11,14-15H,9-10,12-13H2,1-4H3;5-9,12,14-15H,10-11,13H2,1-4H3;1-7H/t19-;2*15-;/m111./s1.

What are the key properties of 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 1965.22 g/mol, XLogP of 15.72, 11 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-4-chloro-6-iodopyrrolo[2,3-d]pyrimidine;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[6-(4-fluorophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 159693720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).