N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide

C19H19BrN8O2S2 — CID 89460571

About N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide

N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide (PubChem CID 89460571) has the molecular formula C19H19BrN8O2S2 and a molecular weight of 535.45 g/mol. Its IUPAC name is N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide
• PubChem CID: 89460571
• Molecular Formula: C19H19BrN8O2S2
• Molecular Weight: 535.45 g/mol
• Exact Mass: 534.03
• IUPAC Name: N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NS(C)(=O)=O)C3)c2c1Br
• InChI: InChI=1S/C19H19BrN8O2S2/c1-3-12-15(20)14-17(24-12)25-19(26-18(14)28-8-10(9-28)27-32(2,29)30)31-11-6-13-16(23-7-11)22-5-4-21-13/h4-7,10,27H,3,8-9H2,1-2H3,(H,24,25,26)
• InChIKey: UXOSOCFJKNGQDL-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide (CID 89460571) is N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide.

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

The canonical SMILES for N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NS(C)(=O)=O)C3)c2c1Br.

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

The InChIKey is UXOSOCFJKNGQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN8O2S2/c1-3-12-15(20)14-17(24-12)25-19(26-18(14)28-8-10(9-28)27-32(2,29)30)31-11-6-13-16(23-7-11)22-5-4-21-13/h4-7,10,27H,3,8-9H2,1-2H3,(H,24,25,26).

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

N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide has a molecular weight of 535.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 89460571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).