4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide

C28H32FN9O4S — CID 146468649

IUPAC4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)NCCNCCO)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C28H32FN9O4S/c29-19-16-18(26(40)32-6-5-31-7-14-39)3-4-21(19)36-11-8-35(9-12-36)10-13-37-25-24(43-28(37)41)22-17-20(23-2-1-15-42-23)34-38(22)27(30)33-25/h1-4,15-17,31,39H,5-14H2,(H2,30,33)(H,32,40)
InChIKeyGUDUXAAGLZEUPD-UHFFFAOYSA-N
MW609.69 g/mol
LogP1.22
Rot. Bonds11

About 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide

4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide (PubChem CID 146468649) has the molecular formula C28H32FN9O4S and a molecular weight of 609.69 g/mol. Its IUPAC name is 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
PubChem CID146468649
Molecular FormulaC28H32FN9O4S
Molecular Weight609.69 g/mol
Exact Mass609.23
IUPAC Name4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)NCCNCCO)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C28H32FN9O4S/c29-19-16-18(26(40)32-6-5-31-7-14-39)3-4-21(19)36-11-8-35(9-12-36)10-13-37-25-24(43-28(37)41)22-17-20(23-2-1-15-42-23)34-38(22)27(30)33-25/h1-4,15-17,31,39H,5-14H2,(H2,30,33)(H,32,40)
InChIKeyGUDUXAAGLZEUPD-UHFFFAOYSA-N
XLogP1.22
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide with MolForge

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Related Compounds

4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
CID 146467874
5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
CID 146467781
8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
CID 146468048
8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
CID 146467834
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-(morpholin-3-ylmethyl)benzamide
CID 135346822
8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
CID 146467345
4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide
CID 146467776
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]-N-[2-(methylamino)ethyl]acetamide
CID 135346623
4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
CID 146467370
N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide
CID 146468222
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-methyl-N-[2-(methylamino)ethyl]benzamide
CID 146467754
4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide
CID 146468144

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?
The IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide (CID 146468649) is 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?
The canonical SMILES for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)NCCNCCO)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?
The InChIKey is GUDUXAAGLZEUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O4S/c29-19-16-18(26(40)32-6-5-31-7-14-39)3-4-21(19)36-11-8-35(9-12-36)10-13-37-25-24(43-28(37)41)22-17-20(23-2-1-15-42-23)34-38(22)27(30)33-25/h1-4,15-17,31,39H,5-14H2,(H2,30,33)(H,32,40).
What are the key properties of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?
4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide has a molecular weight of 609.69 g/mol, XLogP of 1.22, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide is sourced from PubChem (CID 146468649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).