2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide

C27H28FN9O4S — CID 167282199

IUPAC2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide
SMILESC/C=C/c1cc(F)c(OCC(N)=O)cc1N1CCN(CCn2c(=O)sc3c2nc(N)n2nc(-c4ccco4)nc32)CC1
InChIInChI=1S/C27H28FN9O4S/c1-2-4-16-13-17(28)20(41-15-21(29)38)14-18(16)35-9-6-34(7-10-35)8-11-36-24-22(42-27(36)39)25-31-23(19-5-3-12-40-19)33-37(25)26(30)32-24/h2-5,12-14H,6-11,15H2,1H3,(H2,29,38)(H2,30,32)/b4-2+
InChIKeyYAFMLBDRRHVSCR-DUXPYHPUSA-N
MW593.65 g/mol
LogP2.20
Rot. Bonds9

About 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide

2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide (PubChem CID 167282199) has the molecular formula C27H28FN9O4S and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide
PubChem CID167282199
Molecular FormulaC27H28FN9O4S
Molecular Weight593.65 g/mol
Exact Mass593.20
IUPAC Name2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide
SMILESC/C=C/c1cc(F)c(OCC(N)=O)cc1N1CCN(CCn2c(=O)sc3c2nc(N)n2nc(-c4ccco4)nc32)CC1
InChIInChI=1S/C27H28FN9O4S/c1-2-4-16-13-17(28)20(41-15-21(29)38)14-18(16)35-9-6-34(7-10-35)8-11-36-24-22(42-27(36)39)25-31-23(19-5-3-12-40-19)33-37(25)26(30)32-24/h2-5,12-14H,6-11,15H2,1H3,(H2,29,38)(H2,30,32)/b4-2+
InChIKeyYAFMLBDRRHVSCR-DUXPYHPUSA-N
XLogP2.20
TPSA163.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide with MolForge

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Related Compounds

7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 135346849
2-[5-[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]-2,4-difluorophenoxy]-2-methylpropanoic acid;hydrochloride
CID 135346945
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
7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 135346795
7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 166802537
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
7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one;hydrochloride
CID 139465528
7-amino-10-[2-[4-[2-fluoro-4-(2-piperazin-1-ylethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 139465499
7-amino-10-[2-[4-[2-fluoro-4-(thian-4-yloxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 146510333
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]methyl]morpholine-4-carboxylic acid
CID 135346626
7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 172744700
2-[4-[4-[3-[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]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide
CID 167282186

Frequently Asked Questions

What is the IUPAC name of 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide?
The IUPAC name of 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide (CID 167282199) is 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide?
The canonical SMILES for 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide is C/C=C/c1cc(F)c(OCC(N)=O)cc1N1CCN(CCn2c(=O)sc3c2nc(N)n2nc(-c4ccco4)nc32)CC1.
What is the InChIKey of 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide?
The InChIKey is YAFMLBDRRHVSCR-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H28FN9O4S/c1-2-4-16-13-17(28)20(41-15-21(29)38)14-18(16)35-9-6-34(7-10-35)8-11-36-24-22(42-27(36)39)25-31-23(19-5-3-12-40-19)33-37(25)26(30)32-24/h2-5,12-14H,6-11,15H2,1H3,(H2,29,38)(H2,30,32)/b4-2+.
What are the key properties of 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide?
2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide has a molecular weight of 593.65 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[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]-2-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 167282199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).