N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide

C24H22ClN9O3S2 — CID 89460722

About N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide

N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide (PubChem CID 89460722) has the molecular formula C24H22ClN9O3S2 and a molecular weight of 584.09 g/mol. Its IUPAC name is N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide
• PubChem CID: 89460722
• Molecular Formula: C24H22ClN9O3S2
• Molecular Weight: 584.09 g/mol
• Exact Mass: 583.10
• IUPAC Name: N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CNC(=O)CN4C(=O)CSC4=O)C3)c2c1Cl
• InChI: InChI=1S/C24H22ClN9O3S2/c1-2-14-19(25)18-21(30-14)31-23(39-13-5-15-20(29-7-13)27-4-3-26-15)32-22(18)33-8-12(9-33)6-28-16(35)10-34-17(36)11-38-24(34)37/h3-5,7,12H,2,6,8-11H2,1H3,(H,28,35)(H,30,31,32)
• InChIKey: RUZQCCPAEVNHPD-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 149.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide?

The IUPAC name of N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide (CID 89460722) is N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide.

What is the SMILES notation for N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide?

The canonical SMILES for N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CNC(=O)CN4C(=O)CSC4=O)C3)c2c1Cl.

What is the InChIKey of N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide?

The InChIKey is RUZQCCPAEVNHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN9O3S2/c1-2-14-19(25)18-21(30-14)31-23(39-13-5-15-20(29-7-13)27-4-3-26-15)32-22(18)33-8-12(9-33)6-28-16(35)10-34-17(36)11-38-24(34)37/h3-5,7,12H,2,6,8-11H2,1H3,(H,28,35)(H,30,31,32).

What are the key properties of N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide?

N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide has a molecular weight of 584.09 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide is sourced from PubChem (CID 89460722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).