3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione

C26H30N6O3 — CID 54374423

About 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 54374423) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione
• PubChem CID: 54374423
• Molecular Formula: C26H30N6O3
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.24
• IUPAC Name: 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione
• SMILES: COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(CNc4c(C)c(=O)c4=O)cc23)CC1
• InChI: InChI=1S/C26H30N6O3/c1-17-23(25(34)24(17)33)29-13-18-5-6-21-20(12-18)19(14-28-21)4-3-7-31-8-10-32(11-9-31)26-22(35-2)15-27-16-30-26/h5-6,12,14-16,28-29H,3-4,7-11,13H2,1-2H3
• InChIKey: UVMDVKGZVMXEBA-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 54374423) is 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione is COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(CNc4c(C)c(=O)c4=O)cc23)CC1.

What is the InChIKey of 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione?

The InChIKey is UVMDVKGZVMXEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17-23(25(34)24(17)33)29-13-18-5-6-21-20(12-18)19(14-28-21)4-3-7-31-8-10-32(11-9-31)26-22(35-2)15-27-16-30-26/h5-6,12,14-16,28-29H,3-4,7-11,13H2,1-2H3.

What are the key properties of 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione?

3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 474.57 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 54374423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).