5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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

C27H31FN10O3S — CID 146467482

IUPAC5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H31FN10O3S/c28-21-16-19(42(39,40)36-7-5-30-6-8-36)3-4-23(21)35-12-9-34(10-13-35)11-14-37-26-20(18-31-37)24-17-22(25-2-1-15-41-25)33-38(24)27(29)32-26/h1-4,15-18,30H,5-14H2,(H2,29,32)
InChIKeyPZXHAVIHKLRCBC-UHFFFAOYSA-N
MW594.68 g/mol
LogP1.48
Rot. Bonds7

About 5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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-piperazin-1-ylsulfonylphenyl)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 146467482) has the molecular formula C27H31FN10O3S and a molecular weight of 594.68 g/mol. Its IUPAC name is 5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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-piperazin-1-ylsulfonylphenyl)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 CID146467482
Molecular FormulaC27H31FN10O3S
Molecular Weight594.68 g/mol
Exact Mass594.23
IUPAC Name5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H31FN10O3S/c28-21-16-19(42(39,40)36-7-5-30-6-8-36)3-4-23(21)35-12-9-34(10-13-35)11-14-37-26-20(18-31-37)24-17-22(25-2-1-15-41-25)33-38(24)27(29)32-26/h1-4,15-18,30H,5-14H2,(H2,29,32)
InChIKeyPZXHAVIHKLRCBC-UHFFFAOYSA-N
XLogP1.48
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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-piperazin-1-ylsulfonylphenyl)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 146467482) is 5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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-piperazin-1-ylsulfonylphenyl)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-piperazin-1-ylsulfonylphenyl)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 Nc1nc2c(cnn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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 PZXHAVIHKLRCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O3S/c28-21-16-19(42(39,40)36-7-5-30-6-8-36)3-4-23(21)35-12-9-34(10-13-35)11-14-37-26-20(18-31-37)24-17-22(25-2-1-15-41-25)33-38(24)27(29)32-26/h1-4,15-18,30H,5-14H2,(H2,29,32).
What are the key properties of 5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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-piperazin-1-ylsulfonylphenyl)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 594.68 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)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 146467482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).