2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H34N6O2S+2 — CID 3288500

About 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3288500) has the molecular formula C21H34N6O2S+2 and a molecular weight of 434.61 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 3288500
• Molecular Formula: C21H34N6O2S+2
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.25
• IUPAC Name: 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1nc(N2CC[NH+](C)CC2)c2c(C)c(C(=O)NCCC[NH+]3CCOCC3)sc2n1
• InChI: InChI=1S/C21H32N6O2S/c1-15-17-19(27-9-7-25(3)8-10-27)23-16(2)24-21(17)30-18(15)20(28)22-5-4-6-26-11-13-29-14-12-26/h4-14H2,1-3H3,(H,22,28)/p+2
• InChIKey: BMUNZJJKPXJXOR-UHFFFAOYSA-P
• XLogP: -1.32
• TPSA: 76.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3288500) is 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CC[NH+](C)CC2)c2c(C)c(C(=O)NCCC[NH+]3CCOCC3)sc2n1.

What is the InChIKey of 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is BMUNZJJKPXJXOR-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H32N6O2S/c1-15-17-19(27-9-7-25(3)8-10-27)23-16(2)24-21(17)30-18(15)20(28)22-5-4-6-26-11-13-29-14-12-26/h4-14H2,1-3H3,(H,22,28)/p+2.

What are the key properties of 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 434.61 g/mol, XLogP of -1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3288500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).