4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C65H55ClN20O4S2Si — CID 158489273

About 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 158489273) has the molecular formula C65H55ClN20O4S2Si and a molecular weight of 1307.96 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
• PubChem CID: 158489273
• Molecular Formula: C65H55ClN20O4S2Si
• Molecular Weight: 1307.96 g/mol
• Exact Mass: 1306.36
• IUPAC Name: 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
• SMILES: C#Cc1ccnc2[nH]cc(-c3ccnc(N)n3)c12.CCc1ccnc2[nH]cc(-c3ccnc(N)n3)c12.C[Si](C)(C)C#Cc1ccnc2c1c(-c1ccnc(N)n1)cn2S(=O)(=O)c1ccccc1.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1
• InChI: InChI=1S/C22H21N5O2SSi.C17H12ClN5O2S.C13H13N5.C13H9N5/c1-31(2,3)14-11-16-9-12-24-21-20(16)18(19-10-13-25-22(23)26-19)15-27(21)30(28,29)17-7-5-4-6-8-17;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;2*1-2-8-3-5-15-12-11(8)9(7-17-12)10-4-6-16-13(14)18-10/h4-10,12-13,15H,1-3H3,(H2,23,25,26);1-10H,(H2,19,21,22);3-7H,2H2,1H3,(H,15,17)(H2,14,16,18);1,3-7H,(H,15,17)(H2,14,16,18)
• InChIKey: HIMLMFFREMUSJD-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 368.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.96
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The IUPAC name of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 158489273) is 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is C#Cc1ccnc2[nH]cc(-c3ccnc(N)n3)c12.CCc1ccnc2[nH]cc(-c3ccnc(N)n3)c12.C[Si](C)(C)C#Cc1ccnc2c1c(-c1ccnc(N)n1)cn2S(=O)(=O)c1ccccc1.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The InChIKey is HIMLMFFREMUSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2SSi.C17H12ClN5O2S.C13H13N5.C13H9N5/c1-31(2,3)14-11-16-9-12-24-21-20(16)18(19-10-13-25-22(23)26-19)15-27(21)30(28,29)17-7-5-4-6-8-17;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;2*1-2-8-3-5-15-12-11(8)9(7-17-12)10-4-6-16-13(14)18-10/h4-10,12-13,15H,1-3H3,(H2,23,25,26);1-10H,(H2,19,21,22);3-7H,2H2,1H3,(H,15,17)(H2,14,16,18);1,3-7H,(H,15,17)(H2,14,16,18).

What are the key properties of 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 1307.96 g/mol, XLogP of 10.26, 9 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-[1-(benzenesulfonyl)-4-(2-trimethylsilylethynyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;4-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 158489273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).