2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C22H34N6O4S — CID 89258408

About 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 89258408) has the molecular formula C22H34N6O4S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 89258408
• Molecular Formula: C22H34N6O4S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.24
• IUPAC Name: 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
• SMILES: CCOC(C)OCCN1CCN(c2cc(Nc3nc(C(C)C)c(C(=O)O)s3)nc(C)n2)CC1
• InChI: InChI=1S/C22H34N6O4S/c1-6-31-16(5)32-12-11-27-7-9-28(10-8-27)18-13-17(23-15(4)24-18)25-22-26-19(14(2)3)20(33-22)21(29)30/h13-14,16H,6-12H2,1-5H3,(H,29,30)(H,23,24,25,26)
• InChIKey: ADCQFCAZZCUEBA-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 89258408) is 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CCOC(C)OCCN1CCN(c2cc(Nc3nc(C(C)C)c(C(=O)O)s3)nc(C)n2)CC1.

What is the InChIKey of 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?

The InChIKey is ADCQFCAZZCUEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O4S/c1-6-31-16(5)32-12-11-27-7-9-28(10-8-27)18-13-17(23-15(4)24-18)25-22-26-19(14(2)3)20(33-22)21(29)30/h13-14,16H,6-12H2,1-5H3,(H,29,30)(H,23,24,25,26).

What are the key properties of 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?

2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 478.62 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 89258408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).