3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol

C24H28FN9O2 — CID 91090424

About 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol

3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol (PubChem CID 91090424) has the molecular formula C24H28FN9O2 and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol.

Molecular Properties

• Compound Name: 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol
• PubChem CID: 91090424
• Molecular Formula: C24H28FN9O2
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.23
• IUPAC Name: 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol
• SMILES: CC1CNN(c2cc(O)cc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)c2)C1
• InChI: InChI=1S/C24H28FN9O2/c1-16-11-29-34(15-16)20-8-19(9-21(35)10-20)30-18-3-2-17(26-12-18)13-28-32-24-27-14-22(25)23(31-24)33-4-6-36-7-5-33/h2-3,8-10,12,14,16,29-30,35H,4-7,11,13,15H2,1H3/b32-28+
• InChIKey: SZMBQSMHFQAZKU-VEWQFJOQSA-N
• XLogP: 3.54
• TPSA: 123.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol?

The IUPAC name of 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol (CID 91090424) is 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol.

What is the SMILES notation for 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol?

The canonical SMILES for 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol is CC1CNN(c2cc(O)cc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)c2)C1.

What is the InChIKey of 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol?

The InChIKey is SZMBQSMHFQAZKU-VEWQFJOQSA-N. The full InChI is InChI=1S/C24H28FN9O2/c1-16-11-29-34(15-16)20-8-19(9-21(35)10-20)30-18-3-2-17(26-12-18)13-28-32-24-27-14-22(25)23(31-24)33-4-6-36-7-5-33/h2-3,8-10,12,14,16,29-30,35H,4-7,11,13,15H2,1H3/b32-28+.

What are the key properties of 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol?

3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol has a molecular weight of 493.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol is sourced from PubChem (CID 91090424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).