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

C26H29N7O5 — CID 74228819

IUPACethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(N2CCN(c3cccc4[nH]ccc34)CC2)c1[N+](=O)[O-]
InChIInChI=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
InChIKeyYSCWRXPODJXDSF-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.75
Rot. Bonds10

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 Nameethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
PubChem CID74228819
Molecular FormulaC26H29N7O5
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Nameethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(N2CCN(c3cccc4[nH]ccc34)CC2)c1[N+](=O)[O-]
InChIInChI=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
InChIKeyYSCWRXPODJXDSF-UHFFFAOYSA-N
XLogP3.75
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).