2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal

C26H27FN8O4S — CID 167074277

IUPAC2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal
SMILESCC(C)(C=O)Oc1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C26H27FN8O4S/c1-26(2,15-36)39-16-5-6-18(17(27)14-16)33-10-7-32(8-11-33)9-12-34-22-20(40-25(34)37)23-29-21(19-4-3-13-38-19)31-35(23)24(28)30-22/h3-6,13-15H,7-12H2,1-2H3,(H2,28,30)
InChIKeyBRUKTIWGQICUIM-UHFFFAOYSA-N
MW566.62 g/mol
LogP2.66
Rot. Bonds8

About 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal

2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal (PubChem CID 167074277) has the molecular formula C26H27FN8O4S and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal.

Molecular Properties

Compound Name2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal
PubChem CID167074277
Molecular FormulaC26H27FN8O4S
Molecular Weight566.62 g/mol
Exact Mass566.19
IUPAC Name2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal
SMILESCC(C)(C=O)Oc1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C26H27FN8O4S/c1-26(2,15-36)39-16-5-6-18(17(27)14-16)33-10-7-32(8-11-33)9-12-34-22-20(40-25(34)37)23-29-21(19-4-3-13-38-19)31-35(23)24(28)30-22/h3-6,13-15H,7-12H2,1-2H3,(H2,28,30)
InChIKeyBRUKTIWGQICUIM-UHFFFAOYSA-N
XLogP2.66
TPSA137.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal?
The IUPAC name of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal (CID 167074277) is 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal.
What is the SMILES notation for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal?
The canonical SMILES for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal is CC(C)(C=O)Oc1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.
What is the InChIKey of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal?
The InChIKey is BRUKTIWGQICUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O4S/c1-26(2,15-36)39-16-5-6-18(17(27)14-16)33-10-7-32(8-11-33)9-12-34-22-20(40-25(34)37)23-29-21(19-4-3-13-38-19)31-35(23)24(28)30-22/h3-6,13-15H,7-12H2,1-2H3,(H2,28,30).
What are the key properties of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal?
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal has a molecular weight of 566.62 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal is sourced from PubChem (CID 167074277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).