2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C29H42N8O6 — CID 158210393

About 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 158210393) has the molecular formula C29H42N8O6 and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 158210393
• Molecular Formula: C29H42N8O6
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.32
• IUPAC Name: 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCc1cnc(N2CCN(C(=O)CCOCCN3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)nc1
• InChI: InChI=1S/C29H42N8O6/c1-29(2,3)43-25(39)5-4-22-18-30-27(31-19-22)37-13-11-35(12-14-37)24(38)6-16-42-17-15-34-7-9-36(10-8-34)28-32-20-23(21-33-28)26(40)41/h18-21H,4-17H2,1-3H3,(H,40,41)
• InChIKey: GBZUKIJOVJZDFN-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 154.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 158210393) is 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)CCc1cnc(N2CCN(C(=O)CCOCCN3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)nc1.

What is the InChIKey of 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is GBZUKIJOVJZDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O6/c1-29(2,3)43-25(39)5-4-22-18-30-27(31-19-22)37-13-11-35(12-14-37)24(38)6-16-42-17-15-34-7-9-36(10-8-34)28-32-20-23(21-33-28)26(40)41/h18-21H,4-17H2,1-3H3,(H,40,41).

What are the key properties of 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 598.71 g/mol, XLogP of 1.12, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158210393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).