1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine

C26H31FN4 — CID 139506677

IUPAC1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine
SMILESC=C1C(N2CCN(C)CC2)=NC=CN1/C(=C(\C)c1ccc(F)cc1)C1C=CC(C)=CC1
InChIInChI=1S/C26H31FN4/c1-19-5-7-23(8-6-19)25(20(2)22-9-11-24(27)12-10-22)31-14-13-28-26(21(31)3)30-17-15-29(4)16-18-30/h5-7,9-14,23H,3,8,15-18H2,1-2,4H3/b25-20+
InChIKeyPARRHOTZCLPUOF-LKUDQCMESA-N
MW418.56 g/mol
LogP5.03
Rot. Bonds3

About 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine

1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine (PubChem CID 139506677) has the molecular formula C26H31FN4 and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine.

Molecular Properties

Compound Name1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine
PubChem CID139506677
Molecular FormulaC26H31FN4
Molecular Weight418.56 g/mol
Exact Mass418.25
IUPAC Name1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine
SMILESC=C1C(N2CCN(C)CC2)=NC=CN1/C(=C(\C)c1ccc(F)cc1)C1C=CC(C)=CC1
InChIInChI=1S/C26H31FN4/c1-19-5-7-23(8-6-19)25(20(2)22-9-11-24(27)12-10-22)31-14-13-28-26(21(31)3)30-17-15-29(4)16-18-30/h5-7,9-14,23H,3,8,15-18H2,1-2,4H3/b25-20+
InChIKeyPARRHOTZCLPUOF-LKUDQCMESA-N
XLogP5.03
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine?
The IUPAC name of 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine (CID 139506677) is 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine.
What is the SMILES notation for 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine?
The canonical SMILES for 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine is C=C1C(N2CCN(C)CC2)=NC=CN1/C(=C(\C)c1ccc(F)cc1)C1C=CC(C)=CC1.
What is the InChIKey of 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine?
The InChIKey is PARRHOTZCLPUOF-LKUDQCMESA-N. The full InChI is InChI=1S/C26H31FN4/c1-19-5-7-23(8-6-19)25(20(2)22-9-11-24(27)12-10-22)31-14-13-28-26(21(31)3)30-17-15-29(4)16-18-30/h5-7,9-14,23H,3,8,15-18H2,1-2,4H3/b25-20+.
What are the key properties of 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine?
1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine has a molecular weight of 418.56 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidene-3-(4-methylpiperazin-1-yl)pyrazine is sourced from PubChem (CID 139506677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).