4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane

C28H31N9O4S2 — CID 158881281

About 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane

4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane (PubChem CID 158881281) has the molecular formula C28H31N9O4S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane.

Molecular Properties

• Compound Name: 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane
• PubChem CID: 158881281
• Molecular Formula: C28H31N9O4S2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.19
• IUPAC Name: 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane
• SMILES: C.COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC
• InChI: InChI=1S/C27H27N9O4S2.CH4/c1-39-21-14-19-20(15-22(21)40-2)33-24-23(19)25(31-16-30-24)35-10-12-36(13-11-35)27(41)32-17-4-6-18(7-5-17)42(37,38)34-26-28-8-3-9-29-26;/h3-9,14-16H,10-13H2,1-2H3,(H,32,41)(H,28,29,34)(H,30,31,33);1H4
• InChIKey: JDBAYRYMLFJZPX-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 150.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane?

The IUPAC name of 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane (CID 158881281) is 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane.

What is the SMILES notation for 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane?

The canonical SMILES for 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane is C.COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC.

What is the InChIKey of 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane?

The InChIKey is JDBAYRYMLFJZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O4S2.CH4/c1-39-21-14-19-20(15-22(21)40-2)33-24-23(19)25(31-16-30-24)35-10-12-36(13-11-35)27(41)32-17-4-6-18(7-5-17)42(37,38)34-26-28-8-3-9-29-26;/h3-9,14-16H,10-13H2,1-2H3,(H,32,41)(H,28,29,34)(H,30,31,33);1H4.

What are the key properties of 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane?

4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane has a molecular weight of 621.75 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane is sourced from PubChem (CID 158881281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).