10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C25H24F2N8O — CID 25019946

IUPAC10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(ccn2C/C=C/CN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H24F2N8O/c26-17-5-6-20(19(27)16-17)33-13-11-32(12-14-33)8-1-2-9-34-10-7-18-23(34)30-25(28)35-24(18)29-22(31-35)21-4-3-15-36-21/h1-7,10,15-16H,8-9,11-14H2,(H2,28,30)/b2-1+
InChIKeySUXJAEXJMDFYGV-OWOJBTEDSA-N
MW490.52 g/mol
LogP3.58
Rot. Bonds6

About 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 25019946) has the molecular formula C25H24F2N8O and a molecular weight of 490.52 g/mol. Its IUPAC name is 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID25019946
Molecular FormulaC25H24F2N8O
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(ccn2C/C=C/CN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H24F2N8O/c26-17-5-6-20(19(27)16-17)33-13-11-32(12-14-33)8-1-2-9-34-10-7-18-23(34)30-25(28)35-24(18)29-22(31-35)21-4-3-15-36-21/h1-7,10,15-16H,8-9,11-14H2,(H2,28,30)/b2-1+
InChIKeySUXJAEXJMDFYGV-OWOJBTEDSA-N
XLogP3.58
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[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-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 25019946) is 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(ccn2C/C=C/CN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is SUXJAEXJMDFYGV-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H24F2N8O/c26-17-5-6-20(19(27)16-17)33-13-11-32(12-14-33)8-1-2-9-34-10-7-18-23(34)30-25(28)35-24(18)29-22(31-35)21-4-3-15-36-21/h1-7,10,15-16H,8-9,11-14H2,(H2,28,30)/b2-1+.
What are the key properties of 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 490.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]but-2-enyl]-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 25019946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).