N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine

C20H27FN6 — CID 168937072

About N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine

N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine (PubChem CID 168937072) has the molecular formula C20H27FN6 and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine.

Molecular Properties

• Compound Name: N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
• PubChem CID: 168937072
• Molecular Formula: C20H27FN6
• Molecular Weight: 370.48 g/mol
• Exact Mass: 370.23
• IUPAC Name: N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
• SMILES: C=N/C=C\N=C1/CC=C(CNC2=CNCC(C)=C2N2CCNCC2)C=C1F
• InChI: InChI=1S/C20H27FN6/c1-15-12-24-14-19(20(15)27-9-7-23-8-10-27)26-13-16-3-4-18(17(21)11-16)25-6-5-22-2/h3,5-6,11,14,23-24,26H,2,4,7-10,12-13H2,1H3/b6-5-,25-18+
• InChIKey: CXAAJZKQHDYICD-AIXCPAEWSA-N
• XLogP: 2.00
• TPSA: 64.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The IUPAC name of N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine (CID 168937072) is N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine.

What is the SMILES notation for N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The canonical SMILES for N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine is C=N/C=C\N=C1/CC=C(CNC2=CNCC(C)=C2N2CCNCC2)C=C1F.

What is the InChIKey of N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

The InChIKey is CXAAJZKQHDYICD-AIXCPAEWSA-N. The full InChI is InChI=1S/C20H27FN6/c1-15-12-24-14-19(20(15)27-9-7-23-8-10-27)26-13-16-3-4-18(17(21)11-16)25-6-5-22-2/h3,5-6,11,14,23-24,26H,2,4,7-10,12-13H2,1H3/b6-5-,25-18+.

What are the key properties of N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine?

N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine has a molecular weight of 370.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168937072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).