1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine

C26H34N8O5S — CID 172983618

About 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine

1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine (PubChem CID 172983618) has the molecular formula C26H34N8O5S and a molecular weight of 570.68 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine.

Molecular Properties

• Compound Name: 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine
• PubChem CID: 172983618
• Molecular Formula: C26H34N8O5S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.24
• IUPAC Name: 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine
• SMILES: CN[C@@H](c1ncc(C)cn1)[C@@H](C)S(=O)(=O)N=C(N/N=C(\C)c1cccc(OC)n1)Nc1c(OC)cccc1OC
• InChI: InChI=1S/C26H34N8O5S/c1-16-14-28-25(29-15-16)23(27-4)18(3)40(35,36)34-26(31-24-20(37-5)11-9-12-21(24)38-6)33-32-17(2)19-10-8-13-22(30-19)39-7/h8-15,18,23,27H,1-7H3,(H2,31,33,34)/b32-17+/t18-,23-/m1/s1
• InChIKey: MRPGRCKLPLZDTD-YNHNUBNKSA-N
• XLogP: 2.67
• TPSA: 161.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine?

The IUPAC name of 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine (CID 172983618) is 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine.

What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine?

The canonical SMILES for 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine is CN[C@@H](c1ncc(C)cn1)[C@@H](C)S(=O)(=O)N=C(N/N=C(\C)c1cccc(OC)n1)Nc1c(OC)cccc1OC.

What is the InChIKey of 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine?

The InChIKey is MRPGRCKLPLZDTD-YNHNUBNKSA-N. The full InChI is InChI=1S/C26H34N8O5S/c1-16-14-28-25(29-15-16)23(27-4)18(3)40(35,36)34-26(31-24-20(37-5)11-9-12-21(24)38-6)33-32-17(2)19-10-8-13-22(30-19)39-7/h8-15,18,23,27H,1-7H3,(H2,31,33,34)/b32-17+/t18-,23-/m1/s1.

What are the key properties of 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine?

1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine has a molecular weight of 570.68 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethoxyphenyl)-3-[(E)-1-(6-methoxy-2-pyridinyl)ethylideneamino]-2-[(1S,2R)-1-(methylamino)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine is sourced from PubChem (CID 172983618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).