4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine

C25H27FN6 — CID 156719511

IUPAC4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine
SMILESC=CN(N=C)c1ccc(Nc2cc3nc(C(=C)C4CCN(C)CC4)ccc3cn2)c(F)c1
InChIInChI=1S/C25H27FN6/c1-5-32(27-3)20-7-9-23(21(26)14-20)30-25-15-24-19(16-28-25)6-8-22(29-24)17(2)18-10-12-31(4)13-11-18/h5-9,14-16,18H,1-3,10-13H2,4H3,(H,28,30)
InChIKeyAMXMOVUHIAGGHR-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.43
Rot. Bonds7

About 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine

4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine (PubChem CID 156719511) has the molecular formula C25H27FN6 and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine
PubChem CID156719511
Molecular FormulaC25H27FN6
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine
SMILESC=CN(N=C)c1ccc(Nc2cc3nc(C(=C)C4CCN(C)CC4)ccc3cn2)c(F)c1
InChIInChI=1S/C25H27FN6/c1-5-32(27-3)20-7-9-23(21(26)14-20)30-25-15-24-19(16-28-25)6-8-22(29-24)17(2)18-10-12-31(4)13-11-18/h5-9,14-16,18H,1-3,10-13H2,4H3,(H,28,30)
InChIKeyAMXMOVUHIAGGHR-UHFFFAOYSA-N
XLogP5.43
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine (CID 156719511) is 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine is C=CN(N=C)c1ccc(Nc2cc3nc(C(=C)C4CCN(C)CC4)ccc3cn2)c(F)c1.
What is the InChIKey of 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine?
The InChIKey is AMXMOVUHIAGGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6/c1-5-32(27-3)20-7-9-23(21(26)14-20)30-25-15-24-19(16-28-25)6-8-22(29-24)17(2)18-10-12-31(4)13-11-18/h5-9,14-16,18H,1-3,10-13H2,4H3,(H,28,30).
What are the key properties of 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine?
4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine has a molecular weight of 430.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethenyl-2-fluoro-4-N-(methylideneamino)-1-N-[2-[1-(1-methylpiperidin-4-yl)ethenyl]-1,6-naphthyridin-7-yl]benzene-1,4-diamine is sourced from PubChem (CID 156719511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).