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]acetonitrile

C24H21F2N9O3S — CID 135346585

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]-2,4-difluorophenoxy]acetonitrile
SMILESN#CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIInChI=1S/C24H21F2N9O3S/c25-14-12-15(26)18(38-11-3-27)13-16(14)33-7-4-32(5-8-33)6-9-34-21-19(39-24(34)36)22-29-20(17-2-1-10-37-17)31-35(22)23(28)30-21/h1-2,10,12-13H,4-9,11H2,(H2,28,30)
InChIKeyCEBDBUIKKREUHJ-UHFFFAOYSA-N
MW553.56 g/mol
LogP2.35
Rot. Bonds7

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]-2,4-difluorophenoxy]acetonitrile

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]acetonitrile (PubChem CID 135346585) has the molecular formula C24H21F2N9O3S and a molecular weight of 553.56 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]-2,4-difluorophenoxy]acetonitrile.

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]-2,4-difluorophenoxy]acetonitrile
PubChem CID135346585
Molecular FormulaC24H21F2N9O3S
Molecular Weight553.56 g/mol
Exact Mass553.15
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]-2,4-difluorophenoxy]acetonitrile
SMILESN#CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIInChI=1S/C24H21F2N9O3S/c25-14-12-15(26)18(38-11-3-27)13-16(14)33-7-4-32(5-8-33)6-9-34-21-19(39-24(34)36)22-29-20(17-2-1-10-37-17)31-35(22)23(28)30-21/h1-2,10,12-13H,4-9,11H2,(H2,28,30)
InChIKeyCEBDBUIKKREUHJ-UHFFFAOYSA-N
XLogP2.35
TPSA143.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
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]-2,4-difluorophenoxy]acetonitrile with MolForge

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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]-2,4-difluorophenoxy]acetonitrile?
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]-2,4-difluorophenoxy]acetonitrile (CID 135346585) 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]-2,4-difluorophenoxy]acetonitrile.
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]-2,4-difluorophenoxy]acetonitrile?
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]-2,4-difluorophenoxy]acetonitrile is N#CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F.
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]-2,4-difluorophenoxy]acetonitrile?
The InChIKey is CEBDBUIKKREUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N9O3S/c25-14-12-15(26)18(38-11-3-27)13-16(14)33-7-4-32(5-8-33)6-9-34-21-19(39-24(34)36)22-29-20(17-2-1-10-37-17)31-35(22)23(28)30-21/h1-2,10,12-13H,4-9,11H2,(H2,28,30).
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]-2,4-difluorophenoxy]acetonitrile?
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]acetonitrile has a molecular weight of 553.56 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 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]-2,4-difluorophenoxy]acetonitrile is sourced from PubChem (CID 135346585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).