2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine

C21H21ClN10S — CID 71563227

About 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine

2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine (PubChem CID 71563227) has the molecular formula C21H21ClN10S and a molecular weight of 480.99 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine
• PubChem CID: 71563227
• Molecular Formula: C21H21ClN10S
• Molecular Weight: 480.99 g/mol
• Exact Mass: 480.14
• IUPAC Name: 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4C(N=C(N)N)[C@@H]4C3)c2c1Cl
• InChI: InChI=1S/C21H21ClN10S/c1-2-12-15(22)14-18(28-12)30-21(33-9-5-13-17(27-6-9)26-4-3-25-13)31-19(14)32-7-10-11(8-32)16(10)29-20(23)24/h3-6,10-11,16H,2,7-8H2,1H3,(H4,23,24,29)(H,28,30,31)/t10-,11+,16?
• InChIKey: RPUJDWTUIMZUGS-SOSAQKQKSA-N
• XLogP: 2.37
• TPSA: 147.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.99
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine?

The IUPAC name of 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine (CID 71563227) is 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine.

What is the SMILES notation for 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine?

The canonical SMILES for 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4C(N=C(N)N)[C@@H]4C3)c2c1Cl.

What is the InChIKey of 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine?

The InChIKey is RPUJDWTUIMZUGS-SOSAQKQKSA-N. The full InChI is InChI=1S/C21H21ClN10S/c1-2-12-15(22)14-18(28-12)30-21(33-9-5-13-17(27-6-9)26-4-3-25-13)31-19(14)32-7-10-11(8-32)16(10)29-20(23)24/h3-6,10-11,16H,2,7-8H2,1H3,(H4,23,24,29)(H,28,30,31)/t10-,11+,16?.

What are the key properties of 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine?

2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine has a molecular weight of 480.99 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine is sourced from PubChem (CID 71563227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).