(5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine

C21H31FN6 — CID 138501516

About (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine

(5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine (PubChem CID 138501516) has the molecular formula C21H31FN6 and a molecular weight of 386.52 g/mol. Its IUPAC name is (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine.

Molecular Properties

• Compound Name: (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine
• PubChem CID: 138501516
• Molecular Formula: C21H31FN6
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.26
• IUPAC Name: (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine
• SMILES: C/C=C1/CCC(F)=C(N(C)Cc2cc(N3CCN(C)CC3)nc(C)n2)/C1=N/C
• InChI: InChI=1S/C21H31FN6/c1-6-16-7-8-18(22)21(20(16)23-3)27(5)14-17-13-19(25-15(2)24-17)28-11-9-26(4)10-12-28/h6,13H,7-12,14H2,1-5H3/b16-6-,23-20+
• InChIKey: WPOWNTWIHIVTEG-KUNSRTNPSA-N
• XLogP: 2.96
• TPSA: 47.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
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 (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine?

The IUPAC name of (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine (CID 138501516) is (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine.

What is the SMILES notation for (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine?

The canonical SMILES for (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine is C/C=C1/CCC(F)=C(N(C)Cc2cc(N3CCN(C)CC3)nc(C)n2)/C1=N/C.

What is the InChIKey of (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine?

The InChIKey is WPOWNTWIHIVTEG-KUNSRTNPSA-N. The full InChI is InChI=1S/C21H31FN6/c1-6-16-7-8-18(22)21(20(16)23-3)27(5)14-17-13-19(25-15(2)24-17)28-11-9-26(4)10-12-28/h6,13H,7-12,14H2,1-5H3/b16-6-,23-20+.

What are the key properties of (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine?

(5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine has a molecular weight of 386.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-ethylidene-2-fluoro-N-methyl-6-methylimino-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]cyclohexen-1-amine is sourced from PubChem (CID 138501516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).