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-(2-hydroxyethyl)benzamide

C25H26FN9O4S — CID 135346566

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-(2-hydroxyethyl)benzamide
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)NCCO)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H26FN9O4S/c26-16-14-15(23(37)28-5-12-36)3-4-17(16)33-9-6-32(7-10-33)8-11-34-21-19(40-25(34)38)22-29-20(18-2-1-13-39-18)31-35(22)24(27)30-21/h1-4,13-14,36H,5-12H2,(H2,27,30)(H,28,37)
InChIKeyFXHWWIWMBPDDMC-UHFFFAOYSA-N
MW567.61 g/mol
LogP1.03
Rot. Bonds8

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-(2-hydroxyethyl)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-(2-hydroxyethyl)benzamide (PubChem CID 135346566) has the molecular formula C25H26FN9O4S and a molecular weight of 567.61 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-(2-hydroxyethyl)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-(2-hydroxyethyl)benzamide
PubChem CID135346566
Molecular FormulaC25H26FN9O4S
Molecular Weight567.61 g/mol
Exact Mass567.18
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-(2-hydroxyethyl)benzamide
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)NCCO)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H26FN9O4S/c26-16-14-15(23(37)28-5-12-36)3-4-17(16)33-9-6-32(7-10-33)8-11-34-21-19(40-25(34)38)22-29-20(18-2-1-13-39-18)31-35(22)24(27)30-21/h1-4,13-14,36H,5-12H2,(H2,27,30)(H,28,37)
InChIKeyFXHWWIWMBPDDMC-UHFFFAOYSA-N
XLogP1.03
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 51.03
H-Bond Donors ≤ 53
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-(2-hydroxyethyl)benzamide 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]-3-fluoro-N-(2-hydroxyethyl)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-(2-hydroxyethyl)benzamide (CID 135346566) 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-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)benzamide is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)NCCO)cc3F)CC2)c2nc(-c3ccco3)nn12.
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-(2-hydroxyethyl)benzamide?
The InChIKey is FXHWWIWMBPDDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O4S/c26-16-14-15(23(37)28-5-12-36)3-4-17(16)33-9-6-32(7-10-33)8-11-34-21-19(40-25(34)38)22-29-20(18-2-1-13-39-18)31-35(22)24(27)30-21/h1-4,13-14,36H,5-12H2,(H2,27,30)(H,28,37).
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-(2-hydroxyethyl)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-(2-hydroxyethyl)benzamide has a molecular weight of 567.61 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 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-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 135346566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).