4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline

C22H22ClFN6 — CID 168978886

IUPAC4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(-c2cc(Cl)c3cc(N4CCNC5(CC5)C4)cnc3n2)cc(F)c1N
InChIInChI=1S/C22H22ClFN6/c1-26-10-14-6-13(7-18(24)20(14)25)19-9-17(23)16-8-15(11-27-21(16)29-19)30-5-4-28-22(12-30)2-3-22/h6-11,28H,2-5,12,25H2,1H3/b26-10+
InChIKeyOBINTRNHJYNYKB-NSKAYECMSA-N
MW424.91 g/mol
LogP3.66
Rot. Bonds3

About 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline

4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline (PubChem CID 168978886) has the molecular formula C22H22ClFN6 and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline.

Molecular Properties

Compound Name4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline
PubChem CID168978886
Molecular FormulaC22H22ClFN6
Molecular Weight424.91 g/mol
Exact Mass424.16
IUPAC Name4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(-c2cc(Cl)c3cc(N4CCNC5(CC5)C4)cnc3n2)cc(F)c1N
InChIInChI=1S/C22H22ClFN6/c1-26-10-14-6-13(7-18(24)20(14)25)19-9-17(23)16-8-15(11-27-21(16)29-19)30-5-4-28-22(12-30)2-3-22/h6-11,28H,2-5,12,25H2,1H3/b26-10+
InChIKeyOBINTRNHJYNYKB-NSKAYECMSA-N
XLogP3.66
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline?
The IUPAC name of 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline (CID 168978886) is 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline.
What is the SMILES notation for 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline?
The canonical SMILES for 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline is C/N=C/c1cc(-c2cc(Cl)c3cc(N4CCNC5(CC5)C4)cnc3n2)cc(F)c1N.
What is the InChIKey of 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline?
The InChIKey is OBINTRNHJYNYKB-NSKAYECMSA-N. The full InChI is InChI=1S/C22H22ClFN6/c1-26-10-14-6-13(7-18(24)20(14)25)19-9-17(23)16-8-15(11-27-21(16)29-19)30-5-4-28-22(12-30)2-3-22/h6-11,28H,2-5,12,25H2,1H3/b26-10+.
What are the key properties of 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline?
4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline has a molecular weight of 424.91 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-(4,7-diazaspiro[2.5]octan-7-yl)-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline is sourced from PubChem (CID 168978886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).