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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide

C27H31FN10O3S — CID 135346572

IUPAC4-[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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide
SMILESCNCCN(C)C(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C27H31FN10O3S/c1-30-7-8-34(2)25(39)17-5-6-19(18(28)16-17)36-12-9-35(10-13-36)11-14-37-23-21(42-27(37)40)24-31-22(20-4-3-15-41-20)33-38(24)26(29)32-23/h3-6,15-16,30H,7-14H2,1-2H3,(H2,29,32)
InChIKeyXCEAUPVAISQPHP-UHFFFAOYSA-N
MW594.68 g/mol
LogP1.60
Rot. Bonds9

About 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide

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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide (PubChem CID 135346572) has the molecular formula C27H31FN10O3S and a molecular weight of 594.68 g/mol. Its IUPAC name is 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide
PubChem CID135346572
Molecular FormulaC27H31FN10O3S
Molecular Weight594.68 g/mol
Exact Mass594.23
IUPAC Name4-[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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide
SMILESCNCCN(C)C(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C27H31FN10O3S/c1-30-7-8-34(2)25(39)17-5-6-19(18(28)16-17)36-12-9-35(10-13-36)11-14-37-23-21(42-27(37)40)24-31-22(20-4-3-15-41-20)33-38(24)26(29)32-23/h3-6,15-16,30H,7-14H2,1-2H3,(H2,29,32)
InChIKeyXCEAUPVAISQPHP-UHFFFAOYSA-N
XLogP1.60
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide (CID 135346572) is 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide is CNCCN(C)C(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.
What is the InChIKey of 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is XCEAUPVAISQPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O3S/c1-30-7-8-34(2)25(39)17-5-6-19(18(28)16-17)36-12-9-35(10-13-36)11-14-37-23-21(42-27(37)40)24-31-22(20-4-3-15-41-20)33-38(24)26(29)32-23/h3-6,15-16,30H,7-14H2,1-2H3,(H2,29,32).
What are the key properties of 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide?
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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 594.68 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 135346572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).