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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide

C27H31FN10O3S — CID 135346617

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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
SMILESCN(C)CCNC(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C27H31FN10O3S/c1-34(2)8-7-30-25(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/h3-6,15-16H,7-14H2,1-2H3,(H2,29,32)(H,30,39)
InChIKeyZDEIQYZSIUCHGN-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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide

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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide (PubChem CID 135346617) 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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide.

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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
PubChem CID135346617
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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
SMILESCN(C)CCNC(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C27H31FN10O3S/c1-34(2)8-7-30-25(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/h3-6,15-16H,7-14H2,1-2H3,(H2,29,32)(H,30,39)
InChIKeyZDEIQYZSIUCHGN-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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide with MolForge

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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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?
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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide (CID 135346617) 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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide.
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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?
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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide is CN(C)CCNC(=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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?
The InChIKey is ZDEIQYZSIUCHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O3S/c1-34(2)8-7-30-25(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/h3-6,15-16H,7-14H2,1-2H3,(H2,29,32)(H,30,39).
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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?
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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide 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]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 135346617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).