2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol

C25H33FN6O3 — CID 135273822

About 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol

2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol (PubChem CID 135273822) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol
• PubChem CID: 135273822
• Molecular Formula: C25H33FN6O3
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.26
• IUPAC Name: 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol
• SMILES: [H]/N=C/c1cc(C)c(C2CCN(CCO)CC2F)cc1Nc1cc(N2CC3CC2CO3)nc(OC)n1
• InChI: InChI=1S/C25H33FN6O3/c1-15-7-16(11-27)22(9-20(15)19-3-4-31(5-6-33)13-21(19)26)28-23-10-24(30-25(29-23)34-2)32-12-18-8-17(32)14-35-18/h7,9-11,17-19,21,27,33H,3-6,8,12-14H2,1-2H3,(H,28,29,30)/b27-11+
• InChIKey: OAFXJUVZWOYKJK-LUOAPIJWSA-N
• XLogP: 2.63
• TPSA: 106.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol (CID 135273822) is 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol is [H]/N=C/c1cc(C)c(C2CCN(CCO)CC2F)cc1Nc1cc(N2CC3CC2CO3)nc(OC)n1.

What is the InChIKey of 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol?

The InChIKey is OAFXJUVZWOYKJK-LUOAPIJWSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-15-7-16(11-27)22(9-20(15)19-3-4-31(5-6-33)13-21(19)26)28-23-10-24(30-25(29-23)34-2)32-12-18-8-17(32)14-35-18/h7,9-11,17-19,21,27,33H,3-6,8,12-14H2,1-2H3,(H,28,29,30)/b27-11+.

What are the key properties of 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol?

2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol has a molecular weight of 484.58 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 135273822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).