3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine

C31H35FN8O4 — CID 170752225

About 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine

3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine (PubChem CID 170752225) has the molecular formula C31H35FN8O4 and a molecular weight of 602.67 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine.

Molecular Properties

• Compound Name: 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine
• PubChem CID: 170752225
• Molecular Formula: C31H35FN8O4
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.28
• IUPAC Name: 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine
• SMILES: C=C(O)c1ccc2nc(CN3CCN(Oc4ccnc(COc5ccc(C#N)cc5F)n4)CC3)n(CC3CCO3)c2c1.CN
• InChI: InChI=1S/C30H30FN7O4.CH5N/c1-20(39)22-3-4-25-26(15-22)38(17-23-7-13-40-23)29(34-25)18-36-9-11-37(12-10-36)42-30-6-8-33-28(35-30)19-41-27-5-2-21(16-32)14-24(27)31;1-2/h2-6,8,14-15,23,39H,1,7,9-13,17-19H2;2H2,1H3
• InChIKey: MQSXJMUMHBQBLT-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 147.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine?

The IUPAC name of 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine (CID 170752225) is 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine.

What is the SMILES notation for 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine?

The canonical SMILES for 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine is C=C(O)c1ccc2nc(CN3CCN(Oc4ccnc(COc5ccc(C#N)cc5F)n4)CC3)n(CC3CCO3)c2c1.CN.

What is the InChIKey of 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine?

The InChIKey is MQSXJMUMHBQBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O4.CH5N/c1-20(39)22-3-4-25-26(15-22)38(17-23-7-13-40-23)29(34-25)18-36-9-11-37(12-10-36)42-30-6-8-33-28(35-30)19-41-27-5-2-21(16-32)14-24(27)31;1-2/h2-6,8,14-15,23,39H,1,7,9-13,17-19H2;2H2,1H3.

What are the key properties of 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine?

3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine has a molecular weight of 602.67 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[4-[4-[[6-(1-hydroxyethenyl)-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]oxypyrimidin-2-yl]methoxy]benzonitrile;methanamine is sourced from PubChem (CID 170752225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).