3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine

C25H28FN7 — CID 173489527

IUPAC3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine
SMILESCC(N)=C(CN1CCN(c2nccnc2-c2ccc(F)cc2)CC1)/C(C)=N/c1ccncc1
InChIInChI=1S/C25H28FN7/c1-18(27)23(19(2)31-22-7-9-28-10-8-22)17-32-13-15-33(16-14-32)25-24(29-11-12-30-25)20-3-5-21(26)6-4-20/h3-12H,13-17,27H2,1-2H3/b23-18?,31-19+
InChIKeySFQRCTUPPIYWJY-DPZAPVIXSA-N
MW445.55 g/mol
LogP3.83
Rot. Bonds6

About 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine

3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine (PubChem CID 173489527) has the molecular formula C25H28FN7 and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine.

Molecular Properties

Compound Name3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine
PubChem CID173489527
Molecular FormulaC25H28FN7
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Name3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine
SMILESCC(N)=C(CN1CCN(c2nccnc2-c2ccc(F)cc2)CC1)/C(C)=N/c1ccncc1
InChIInChI=1S/C25H28FN7/c1-18(27)23(19(2)31-22-7-9-28-10-8-22)17-32-13-15-33(16-14-32)25-24(29-11-12-30-25)20-3-5-21(26)6-4-20/h3-12H,13-17,27H2,1-2H3/b23-18?,31-19+
InChIKeySFQRCTUPPIYWJY-DPZAPVIXSA-N
XLogP3.83
TPSA83.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine?
The IUPAC name of 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine (CID 173489527) is 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine.
What is the SMILES notation for 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine?
The canonical SMILES for 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine is CC(N)=C(CN1CCN(c2nccnc2-c2ccc(F)cc2)CC1)/C(C)=N/c1ccncc1.
What is the InChIKey of 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine?
The InChIKey is SFQRCTUPPIYWJY-DPZAPVIXSA-N. The full InChI is InChI=1S/C25H28FN7/c1-18(27)23(19(2)31-22-7-9-28-10-8-22)17-32-13-15-33(16-14-32)25-24(29-11-12-30-25)20-3-5-21(26)6-4-20/h3-12H,13-17,27H2,1-2H3/b23-18?,31-19+.
What are the key properties of 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine?
3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine has a molecular weight of 445.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]-4-pyridin-4-yliminopent-2-en-2-amine is sourced from PubChem (CID 173489527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).