3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine

C27H31N7O6S — CID 174158539

About 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine (PubChem CID 174158539) has the molecular formula C27H31N7O6S and a molecular weight of 581.66 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine.

Molecular Properties

• Compound Name: 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine
• PubChem CID: 174158539
• Molecular Formula: C27H31N7O6S
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.21
• IUPAC Name: 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine
• SMILES: CCOc1cccc(-c2nc3ncc([C@@H](NS(=O)O)[C@H]4CCN(C)C(=O)C4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C27H31N7O6S/c1-5-40-21-11-6-8-17(29-21)26-31-25-27(34(26)24-19(38-3)9-7-10-20(24)39-4)30-18(15-28-25)23(32-41(36)37)16-12-13-33(2)22(35)14-16/h6-11,15-16,23,32H,5,12-14H2,1-4H3,(H,36,37)/t16-,23-/m0/s1
• InChIKey: QFRARRPEVVKHHS-HJPURHCSSA-N
• XLogP: 2.93
• TPSA: 153.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine (CID 174158539) is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine.

What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The canonical SMILES for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine is CCOc1cccc(-c2nc3ncc([C@@H](NS(=O)O)[C@H]4CCN(C)C(=O)C4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

The InChIKey is QFRARRPEVVKHHS-HJPURHCSSA-N. The full InChI is InChI=1S/C27H31N7O6S/c1-5-40-21-11-6-8-17(29-21)26-31-25-27(34(26)24-19(38-3)9-7-10-20(24)39-4)30-18(15-28-25)23(32-41(36)37)16-12-13-33(2)22(35)14-16/h6-11,15-16,23,32H,5,12-14H2,1-4H3,(H,36,37)/t16-,23-/m0/s1.

What are the key properties of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine?

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine has a molecular weight of 581.66 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine is sourced from PubChem (CID 174158539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).