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]-2-piperazin-1-ylacetamide

C24H27ClN10OS — CID 89470310

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]-2-piperazin-1-ylacetamide

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]-2-piperazin-1-ylacetamide (PubChem CID 89470310) has the molecular formula C24H27ClN10OS and a molecular weight of 539.07 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]-2-piperazin-1-ylacetamide.

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]-2-piperazin-1-ylacetamide
• PubChem CID: 89470310
• Molecular Formula: C24H27ClN10OS
• Molecular Weight: 539.07 g/mol
• Exact Mass: 538.18
• 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]-2-piperazin-1-ylacetamide
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)CN4CCNCC4)C3)c2c1Cl
• InChI: InChI=1S/C24H27ClN10OS/c1-2-16-20(25)19-22(31-16)32-24(37-15-9-17-21(29-10-15)28-4-3-27-17)33-23(19)35-11-14(12-35)30-18(36)13-34-7-5-26-6-8-34/h3-4,9-10,14,26H,2,5-8,11-13H2,1H3,(H,30,36)(H,31,32,33)
• InChIKey: LJTYEHPWNBJWFX-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 127.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.07
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-2-piperazin-1-ylacetamide?

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]-2-piperazin-1-ylacetamide (CID 89470310) 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]-2-piperazin-1-ylacetamide.

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]-2-piperazin-1-ylacetamide?

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]-2-piperazin-1-ylacetamide is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)CN4CCNCC4)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]-2-piperazin-1-ylacetamide?

The InChIKey is LJTYEHPWNBJWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN10OS/c1-2-16-20(25)19-22(31-16)32-24(37-15-9-17-21(29-10-15)28-4-3-27-17)33-23(19)35-11-14(12-35)30-18(36)13-34-7-5-26-6-8-34/h3-4,9-10,14,26H,2,5-8,11-13H2,1H3,(H,30,36)(H,31,32,33).

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]-2-piperazin-1-ylacetamide?

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]-2-piperazin-1-ylacetamide has a molecular weight of 539.07 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 89470310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).