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

C20H24IN5O2S2 — CID 155599715

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

tert-butyl N-[3-[[1-iodosulfanyl-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 155599715) has the molecular formula C20H24IN5O2S2 and a molecular weight of 557.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-iodosulfanyl-5-(5-methyl-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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
• PubChem CID: 155599715
• Molecular Formula: C20H24IN5O2S2
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.04
• IUPAC Name: tert-butyl N-[3-[[1-iodosulfanyl-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
• SMILES: Cc1cnc(-c2cnc3c(ccn3SI)c2NC2CC(NC(=O)OC(C)(C)C)C2)s1
• InChI: InChI=1S/C20H24IN5O2S2/c1-11-9-23-18(29-11)15-10-22-17-14(5-6-26(17)30-21)16(15)24-12-7-13(8-12)25-19(27)28-20(2,3)4/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,22,24)(H,25,27)
• InChIKey: IGLHDQKMYVVCBZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(5-methyl-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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (CID 155599715) is tert-butyl N-[3-[[1-iodosulfanyl-5-(5-methyl-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-(5-methyl-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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is Cc1cnc(-c2cnc3c(ccn3SI)c2NC2CC(NC(=O)OC(C)(C)C)C2)s1.

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

The InChIKey is IGLHDQKMYVVCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN5O2S2/c1-11-9-23-18(29-11)15-10-22-17-14(5-6-26(17)30-21)16(15)24-12-7-13(8-12)25-19(27)28-20(2,3)4/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,22,24)(H,25,27).

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

tert-butyl N-[3-[[1-iodosulfanyl-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 557.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-iodosulfanyl-5-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 155599715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).