(E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine

C24H34FN5 — CID 170082826

IUPAC(E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine
SMILESC=C(/C(C)=C/C1=C(C=C(C)C)N1/C(=C/N)N1C=C(C)C=C(F)C1)N1CCCNCC1
InChIInChI=1S/C24H34FN5/c1-17(2)11-22-23(13-19(4)20(5)28-9-6-7-27-8-10-28)30(22)24(14-26)29-15-18(3)12-21(25)16-29/h11-15,27H,5-10,16,26H2,1-4H3/b19-13+,24-14+
InChIKeyFJIOURXAWWKLMS-LXKNQZDASA-N
MW411.57 g/mol
LogP4.07
Rot. Bonds6

About (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine

(E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine (PubChem CID 170082826) has the molecular formula C24H34FN5 and a molecular weight of 411.57 g/mol. Its IUPAC name is (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine.

Molecular Properties

Compound Name(E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine
PubChem CID170082826
Molecular FormulaC24H34FN5
Molecular Weight411.57 g/mol
Exact Mass411.28
IUPAC Name(E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine
SMILESC=C(/C(C)=C/C1=C(C=C(C)C)N1/C(=C/N)N1C=C(C)C=C(F)C1)N1CCCNCC1
InChIInChI=1S/C24H34FN5/c1-17(2)11-22-23(13-19(4)20(5)28-9-6-7-27-8-10-28)30(22)24(14-26)29-15-18(3)12-21(25)16-29/h11-15,27H,5-10,16,26H2,1-4H3/b19-13+,24-14+
InChIKeyFJIOURXAWWKLMS-LXKNQZDASA-N
XLogP4.07
TPSA47.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine?
The IUPAC name of (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine (CID 170082826) is (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine.
What is the SMILES notation for (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine?
The canonical SMILES for (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine is C=C(/C(C)=C/C1=C(C=C(C)C)N1/C(=C/N)N1C=C(C)C=C(F)C1)N1CCCNCC1.
What is the InChIKey of (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine?
The InChIKey is FJIOURXAWWKLMS-LXKNQZDASA-N. The full InChI is InChI=1S/C24H34FN5/c1-17(2)11-22-23(13-19(4)20(5)28-9-6-7-27-8-10-28)30(22)24(14-26)29-15-18(3)12-21(25)16-29/h11-15,27H,5-10,16,26H2,1-4H3/b19-13+,24-14+.
What are the key properties of (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine?
(E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine has a molecular weight of 411.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(1E)-3-(1,4-diazepan-1-yl)-2-methylbuta-1,3-dienyl]-3-(2-methylprop-1-enyl)azirin-1-yl]-2-(3-fluoro-5-methyl-2H-pyridin-1-yl)ethenamine is sourced from PubChem (CID 170082826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).