[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol

C38H32F3N7O2 — CID 70795226

About [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol

[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol (PubChem CID 70795226) has the molecular formula C38H32F3N7O2 and a molecular weight of 675.72 g/mol. Its IUPAC name is [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

• Compound Name: [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
• PubChem CID: 70795226
• Molecular Formula: C38H32F3N7O2
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.26
• IUPAC Name: [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
• SMILES: CNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)cc32)ncn1
• InChI: InChI=1S/C38H32F3N7O2/c1-23-19-47(22-45-23)30-15-27(13-28(17-30)38(39,40)41)37(49)46-29-6-4-5-25(14-29)26-9-12-32-33(24-7-10-31(50-3)11-8-24)20-48(34(32)16-26)36-18-35(42-2)43-21-44-36/h4-22,37,46,49H,1-3H3,(H,42,43,44)
• InChIKey: VURRYZXYTQFEMI-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 102.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol?

The IUPAC name of [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol (CID 70795226) is [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol.

What is the SMILES notation for [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol?

The canonical SMILES for [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol is CNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)cc32)ncn1.

What is the InChIKey of [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol?

The InChIKey is VURRYZXYTQFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N7O2/c1-23-19-47(22-45-23)30-15-27(13-28(17-30)38(39,40)41)37(49)46-29-6-4-5-25(14-29)26-9-12-32-33(24-7-10-31(50-3)11-8-24)20-48(34(32)16-26)36-18-35(42-2)43-21-44-36/h4-22,37,46,49H,1-3H3,(H,42,43,44).

What are the key properties of [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol?

[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 675.72 g/mol, XLogP of 8.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 70795226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).