5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine

C25H22ClFN8O5S — CID 174158528

About 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine

5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine (PubChem CID 174158528) has the molecular formula C25H22ClFN8O5S and a molecular weight of 601.02 g/mol. Its IUPAC name is 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine.

Molecular Properties

• Compound Name: 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine
• PubChem CID: 174158528
• Molecular Formula: C25H22ClFN8O5S
• Molecular Weight: 601.02 g/mol
• Exact Mass: 600.11
• IUPAC Name: 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine
• SMILES: CCOc1cccc(-c2nc3nc(Cl)c(C(NS(=O)O)c4ncc(F)cn4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H22ClFN8O5S/c1-4-40-17-10-5-7-14(30-17)24-33-23-25(35(24)20-15(38-2)8-6-9-16(20)39-3)31-18(21(26)32-23)19(34-41(36)37)22-28-11-13(27)12-29-22/h5-12,19,34H,4H2,1-3H3,(H,36,37)
• InChIKey: YODQCJKGLQLDGM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 159.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.02
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The IUPAC name of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine (CID 174158528) is 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine.

What is the SMILES notation for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The canonical SMILES for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine is CCOc1cccc(-c2nc3nc(Cl)c(C(NS(=O)O)c4ncc(F)cn4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The InChIKey is YODQCJKGLQLDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN8O5S/c1-4-40-17-10-5-7-14(30-17)24-33-23-25(35(24)20-15(38-2)8-6-9-16(20)39-3)31-18(21(26)32-23)19(34-41(36)37)22-28-11-13(27)12-29-22/h5-12,19,34H,4H2,1-3H3,(H,36,37).

What are the key properties of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine has a molecular weight of 601.02 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine is sourced from PubChem (CID 174158528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).