5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C₂₆H₃₄F₂N₈ — CID 155546039

About 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155546039) has the molecular formula C₂₆H₃₄F₂N₈ and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 155546039
• Molecular Formula: C₂₆H₃₄F₂N₈
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.29
• IUPAC Name: 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: CC(C)n1cc(-c2nc(Nc3ccc(N4CCN(C5CCN(C)CC5)CC4)c(F)c3)ncc2F)cn1
• InChI: InChI=1S/C26H34F2N8/c1-18(2)36-17-19(15-30-36)25-23(28)16-29-26(32-25)31-20-4-5-24(22(27)14-20)35-12-10-34(11-13-35)21-6-8-33(3)9-7-21/h4-5,14-18,21H,6-13H2,1-3H3,(H,29,31,32)
• InChIKey: RMABKYRAXCUUAK-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 65.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155546039) is 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CC(C)n1cc(-c2nc(Nc3ccc(N4CCN(C5CCN(C)CC5)CC4)c(F)c3)ncc2F)cn1.

What is the InChIKey of 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is RMABKYRAXCUUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N8/c1-18(2)36-17-19(15-30-36)25-23(28)16-29-26(32-25)31-20-4-5-24(22(27)14-20)35-12-10-34(11-13-35)21-6-8-33(3)9-7-21/h4-5,14-18,21H,6-13H2,1-3H3,(H,29,31,32).

What are the key properties of 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 496.61 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155546039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155546039 — identifiers, structure, computed properties (public domain)

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