7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine

C24H21ClN8S — CID 89470325

About 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine

7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (PubChem CID 89470325) has the molecular formula C24H21ClN8S and a molecular weight of 489.01 g/mol. Its IUPAC name is 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
• PubChem CID: 89470325
• Molecular Formula: C24H21ClN8S
• Molecular Weight: 489.01 g/mol
• Exact Mass: 488.13
• IUPAC Name: 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(c4cccnc4)C3)c2c1Cl
• InChI: InChI=1S/C24H21ClN8S/c1-2-17-20(25)19-22(30-17)31-24(34-16-10-18-21(29-12-16)28-8-7-27-18)32-23(19)33-9-5-15(13-33)14-4-3-6-26-11-14/h3-4,6-8,10-12,15H,2,5,9,13H2,1H3,(H,30,31,32)
• InChIKey: IMMWUEMQYBYDKF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.01
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?

The IUPAC name of 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (CID 89470325) is 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.

What is the SMILES notation for 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?

The canonical SMILES for 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(c4cccnc4)C3)c2c1Cl.

What is the InChIKey of 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?

The InChIKey is IMMWUEMQYBYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8S/c1-2-17-20(25)19-22(30-17)31-24(34-16-10-18-21(29-12-16)28-8-7-27-18)32-23(19)33-9-5-15(13-33)14-4-3-6-26-11-14/h3-4,6-8,10-12,15H,2,5,9,13H2,1H3,(H,30,31,32).

What are the key properties of 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?

7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine has a molecular weight of 489.01 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 89470325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).