2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

C25H31N5O4S — CID 68857386

About 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 68857386) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
• PubChem CID: 68857386
• Molecular Formula: C25H31N5O4S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.21
• IUPAC Name: 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCNc2nccc(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
• InChI: InChI=1S/C25H31N5O4S/c1-25(2,3)34-24(33)30-14-12-29(13-15-30)11-5-9-26-23-27-10-8-19(28-23)21-16-18-17(22(31)32)6-4-7-20(18)35-21/h4,6-8,10,16H,5,9,11-15H2,1-3H3,(H,31,32)(H,26,27,28)
• InChIKey: LTCCGJLCDDVOIY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?

The IUPAC name of 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 68857386) is 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

What is the SMILES notation for 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?

The canonical SMILES for 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is CC(C)(C)OC(=O)N1CCN(CCCNc2nccc(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.

What is the InChIKey of 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?

The InChIKey is LTCCGJLCDDVOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-25(2,3)34-24(33)30-14-12-29(13-15-30)11-5-9-26-23-27-10-8-19(28-23)21-16-18-17(22(31)32)6-4-7-20(18)35-21/h4,6-8,10,16H,5,9,11-15H2,1-3H3,(H,31,32)(H,26,27,28).

What are the key properties of 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?

2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 497.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 68857386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).