ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate

C26H29N7O5 — CID 74228819

About ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate

ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate (PubChem CID 74228819) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
• PubChem CID: 74228819
• Molecular Formula: C26H29N7O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.22
• IUPAC Name: ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
• SMILES: CCOC(=O)CCN(Cc1ccco1)c1ncnc(N2CCN(c3cccc4[nH]ccc34)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C26H29N7O5/c1-2-37-23(34)9-11-32(17-19-5-4-16-38-19)26-24(33(35)36)25(28-18-29-26)31-14-12-30(13-15-31)22-7-3-6-21-20(22)8-10-27-21/h3-8,10,16,18,27H,2,9,11-15,17H2,1H3
• InChIKey: YSCWRXPODJXDSF-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate?

The IUPAC name of ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate (CID 74228819) is ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate.

What is the SMILES notation for ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate?

The canonical SMILES for ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate is CCOC(=O)CCN(Cc1ccco1)c1ncnc(N2CCN(c3cccc4[nH]ccc34)CC2)c1[N+](=O)[O-].

What is the InChIKey of ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate?

The InChIKey is YSCWRXPODJXDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-2-37-23(34)9-11-32(17-19-5-4-16-38-19)26-24(33(35)36)25(28-18-29-26)31-14-12-30(13-15-31)22-7-3-6-21-20(22)8-10-27-21/h3-8,10,16,18,27H,2,9,11-15,17H2,1H3.

What are the key properties of ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate?

ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate has a molecular weight of 519.56 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 74228819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).