5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine

C26H33FN10 — CID 143471021

About 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine (PubChem CID 143471021) has the molecular formula C26H33FN10 and a molecular weight of 504.62 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine
• PubChem CID: 143471021
• Molecular Formula: C26H33FN10
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.29
• IUPAC Name: 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine
• SMILES: CN1CCN(Cc2ccc(Nc3ccnc(/C=N/Nc4ncc(F)c(N5CCNCC5)n4)c3)cc2)CC1
• InChI: InChI=1S/C26H33FN10/c1-35-12-14-36(15-13-35)19-20-2-4-21(5-3-20)32-22-6-7-29-23(16-22)17-31-34-26-30-18-24(27)25(33-26)37-10-8-28-9-11-37/h2-7,16-18,28H,8-15,19H2,1H3,(H,29,32)(H,30,33,34)/b31-17+
• InChIKey: QYTIHMOVKBICET-KBVAKVRCSA-N
• XLogP: 2.36
• TPSA: 96.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine?

The IUPAC name of 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine (CID 143471021) is 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine?

The canonical SMILES for 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine is CN1CCN(Cc2ccc(Nc3ccnc(/C=N/Nc4ncc(F)c(N5CCNCC5)n4)c3)cc2)CC1.

What is the InChIKey of 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine?

The InChIKey is QYTIHMOVKBICET-KBVAKVRCSA-N. The full InChI is InChI=1S/C26H33FN10/c1-35-12-14-36(15-13-35)19-20-2-4-21(5-3-20)32-22-6-7-29-23(16-22)17-31-34-26-30-18-24(27)25(33-26)37-10-8-28-9-11-37/h2-7,16-18,28H,8-15,19H2,1H3,(H,29,32)(H,30,33,34)/b31-17+.

What are the key properties of 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine?

5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine has a molecular weight of 504.62 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(E)-[4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-pyridinyl]methylideneamino]-4-piperazin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 143471021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).