2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile

C23H23FN6O3 — CID 59174520

About 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile

2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (PubChem CID 59174520) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
• PubChem CID: 59174520
• Molecular Formula: C23H23FN6O3
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
• SMILES: C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)nc3)ncc2F)c1
• InChI: InChI=1S/C23H23FN6O3/c1-14(10-25)20(31)15-5-4-6-16(9-15)28-21-18(24)12-27-22(30-21)29-17-7-8-19(26-11-17)33-13-23(2,3)32/h4-9,11-12,20,31-32H,1,13H2,2-3H3,(H2,27,28,29,30)
• InChIKey: UWZJEIMGNQTGCQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 136.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?

The IUPAC name of 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (CID 59174520) is 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.

What is the SMILES notation for 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?

The canonical SMILES for 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)nc3)ncc2F)c1.

What is the InChIKey of 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?

The InChIKey is UWZJEIMGNQTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-14(10-25)20(31)15-5-4-6-16(9-15)28-21-18(24)12-27-22(30-21)29-17-7-8-19(26-11-17)33-13-23(2,3)32/h4-9,11-12,20,31-32H,1,13H2,2-3H3,(H2,27,28,29,30).

What are the key properties of 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?

2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile has a molecular weight of 450.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 59174520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).