[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone

C29H29N7O7S2 — CID 139831480

About [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone

[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone (PubChem CID 139831480) has the molecular formula C29H29N7O7S2 and a molecular weight of 651.73 g/mol. Its IUPAC name is [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone
• PubChem CID: 139831480
• Molecular Formula: C29H29N7O7S2
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.16
• IUPAC Name: [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cc[n+]([O-])cc5)cn4)C(CS(=O)(=O)N4CCOCC4)C3)cc2c1
• InChI: InChI=1S/C29H29N7O7S2/c1-2-21-3-4-26-23(15-21)16-27(32-26)45(41,42)35-9-10-36(25(19-35)20-44(39,40)34-11-13-43-14-12-34)29(37)28-30-17-24(18-31-28)22-5-7-33(38)8-6-22/h1,3-8,15-18,25,32H,9-14,19-20H2
• InChIKey: NEZIBWICDXQDIY-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 172.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone?

The IUPAC name of [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone (CID 139831480) is [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone.

What is the SMILES notation for [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone?

The canonical SMILES for [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cc[n+]([O-])cc5)cn4)C(CS(=O)(=O)N4CCOCC4)C3)cc2c1.

What is the InChIKey of [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone?

The InChIKey is NEZIBWICDXQDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O7S2/c1-2-21-3-4-26-23(15-21)16-27(32-26)45(41,42)35-9-10-36(25(19-35)20-44(39,40)34-11-13-43-14-12-34)29(37)28-30-17-24(18-31-28)22-5-7-33(38)8-6-22/h1,3-8,15-18,25,32H,9-14,19-20H2.

What are the key properties of [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone?

[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone has a molecular weight of 651.73 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]methanone is sourced from PubChem (CID 139831480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).