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

C26H30FN11O3S — CID 146467922

IUPAC10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H30FN11O3S/c27-20-16-18(42(39,40)36-7-5-29-6-8-36)3-4-21(20)35-12-9-34(10-13-35)11-14-37-24-19(17-30-37)25-31-23(22-2-1-15-41-22)33-38(25)26(28)32-24/h1-4,15-17,29H,5-14H2,(H2,28,32)
InChIKeySVOYEHSSRZSXRE-UHFFFAOYSA-N
MW595.67 g/mol
LogP0.87
Rot. Bonds7

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

10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 146467922) has the molecular formula C26H30FN11O3S and a molecular weight of 595.67 g/mol. Its IUPAC name is 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID146467922
Molecular FormulaC26H30FN11O3S
Molecular Weight595.67 g/mol
Exact Mass595.22
IUPAC Name10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H30FN11O3S/c27-20-16-18(42(39,40)36-7-5-29-6-8-36)3-4-21(20)35-12-9-34(10-13-35)11-14-37-24-19(17-30-37)25-31-23(22-2-1-15-41-22)33-38(25)26(28)32-24/h1-4,15-17,29H,5-14H2,(H2,28,32)
InChIKeySVOYEHSSRZSXRE-UHFFFAOYSA-N
XLogP0.87
TPSA155.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 146467922) is 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is SVOYEHSSRZSXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN11O3S/c27-20-16-18(42(39,40)36-7-5-29-6-8-36)3-4-21(20)35-12-9-34(10-13-35)11-14-37-24-19(17-30-37)25-31-23(22-2-1-15-41-22)33-38(25)26(28)32-24/h1-4,15-17,29H,5-14H2,(H2,28,32).
What are the key properties of 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 595.67 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 146467922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).