5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine

C26H29FN8O4S — CID 146468464

IUPAC5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
SMILESCS(=O)(=O)CCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C26H29FN8O4S/c1-40(36,37)14-13-38-18-4-5-22(20(27)15-18)33-9-6-32(7-10-33)8-11-34-25-19(17-29-34)23-16-21(24-3-2-12-39-24)31-35(23)26(28)30-25/h2-5,12,15-17H,6-11,13-14H2,1H3,(H2,28,30)
InChIKeyFVHGEUZQZSAIGX-UHFFFAOYSA-N
MW568.64 g/mol
LogP2.31
Rot. Bonds9

About 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine

5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine (PubChem CID 146468464) has the molecular formula C26H29FN8O4S and a molecular weight of 568.64 g/mol. Its IUPAC name is 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
PubChem CID146468464
Molecular FormulaC26H29FN8O4S
Molecular Weight568.64 g/mol
Exact Mass568.20
IUPAC Name5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
SMILESCS(=O)(=O)CCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C26H29FN8O4S/c1-40(36,37)14-13-38-18-4-5-22(20(27)15-18)33-9-6-32(7-10-33)8-11-34-25-19(17-29-34)23-16-21(24-3-2-12-39-24)31-35(23)26(28)30-25/h2-5,12,15-17H,6-11,13-14H2,1H3,(H2,28,30)
InChIKeyFVHGEUZQZSAIGX-UHFFFAOYSA-N
XLogP2.31
TPSA137.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine (CID 146468464) is 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine is CS(=O)(=O)CCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.
What is the InChIKey of 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The InChIKey is FVHGEUZQZSAIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O4S/c1-40(36,37)14-13-38-18-4-5-22(20(27)15-18)33-9-6-32(7-10-33)8-11-34-25-19(17-29-34)23-16-21(24-3-2-12-39-24)31-35(23)26(28)30-25/h2-5,12,15-17H,6-11,13-14H2,1H3,(H2,28,30).
What are the key properties of 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine has a molecular weight of 568.64 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 146468464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).