tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

C21H25IN6O3S2 — CID 155599738

About tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 155599738) has the molecular formula C21H25IN6O3S2 and a molecular weight of 600.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
• PubChem CID: 155599738
• Molecular Formula: C21H25IN6O3S2
• Molecular Weight: 600.51 g/mol
• Exact Mass: 600.05
• IUPAC Name: tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
• SMILES: CNC(=O)c1csc(-c2cnc3c(ccn3SI)c2NC2CC(NC(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C21H25IN6O3S2/c1-21(2,3)31-20(30)26-12-7-11(8-12)25-16-13-5-6-28(33-22)17(13)24-9-14(16)19-27-15(10-32-19)18(29)23-4/h5-6,9-12H,7-8H2,1-4H3,(H,23,29)(H,24,25)(H,26,30)
• InChIKey: UYYOCIMVHUGREV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (CID 155599738) is tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is CNC(=O)c1csc(-c2cnc3c(ccn3SI)c2NC2CC(NC(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The InChIKey is UYYOCIMVHUGREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O3S2/c1-21(2,3)31-20(30)26-12-7-11(8-12)25-16-13-5-6-28(33-22)17(13)24-9-14(16)19-27-15(10-32-19)18(29)23-4/h5-6,9-12H,7-8H2,1-4H3,(H,23,29)(H,24,25)(H,26,30).

What are the key properties of tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 600.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-iodosulfanyl-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 155599738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).