1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one

C21H26FN5O — CID 70444450

IUPAC1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one
SMILESC=CC(C(=O)CCN1CCN(c2ccc(N)c(N)n2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN5O/c1-2-17(15-3-5-16(22)6-4-15)19(28)9-10-26-11-13-27(14-12-26)20-8-7-18(23)21(24)25-20/h2-8,17H,1,9-14,23H2,(H2,24,25)
InChIKeySLDFRTUURUXGBB-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.44
Rot. Bonds7

About 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one

1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one (PubChem CID 70444450) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one.

Molecular Properties

Compound Name1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one
PubChem CID70444450
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one
SMILESC=CC(C(=O)CCN1CCN(c2ccc(N)c(N)n2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN5O/c1-2-17(15-3-5-16(22)6-4-15)19(28)9-10-26-11-13-27(14-12-26)20-8-7-18(23)21(24)25-20/h2-8,17H,1,9-14,23H2,(H2,24,25)
InChIKeySLDFRTUURUXGBB-UHFFFAOYSA-N
XLogP2.44
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one?
The IUPAC name of 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one (CID 70444450) is 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one.
What is the SMILES notation for 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one?
The canonical SMILES for 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one is C=CC(C(=O)CCN1CCN(c2ccc(N)c(N)n2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one?
The InChIKey is SLDFRTUURUXGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-2-17(15-3-5-16(22)6-4-15)19(28)9-10-26-11-13-27(14-12-26)20-8-7-18(23)21(24)25-20/h2-8,17H,1,9-14,23H2,(H2,24,25).
What are the key properties of 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one?
1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one has a molecular weight of 383.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6-diamino-2-pyridinyl)piperazin-1-yl]-4-(4-fluorophenyl)hex-5-en-3-one is sourced from PubChem (CID 70444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).