2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine

C49H36F3N9O2S2 — CID 142506349

About 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine

2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 142506349) has the molecular formula C49H36F3N9O2S2 and a molecular weight of 904.02 g/mol. Its IUPAC name is 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 142506349
• Molecular Formula: C49H36F3N9O2S2
• Molecular Weight: 904.02 g/mol
• Exact Mass: 903.24
• IUPAC Name: 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
• SMILES: COCCNc1nc(-c2cc(Oc3nc(-c4nccn4C)nc4c(-c5cccc(C(F)(F)F)c5)c(-c5ccccc5)sc34)cc(N)n2)nc2sc(-c3ccccc3)c(-c3ccccc3)c12
• InChI: InChI=1S/C49H36F3N9O2S2/c1-61-23-21-55-46(61)45-57-39-37(31-19-12-20-32(25-31)49(50,51)52)41(30-17-10-5-11-18-30)64-42(39)47(59-45)63-33-26-34(56-35(53)27-33)43-58-44(54-22-24-62-2)38-36(28-13-6-3-7-14-28)40(65-48(38)60-43)29-15-8-4-9-16-29/h3-21,23,25-27H,22,24H2,1-2H3,(H2,53,56)(H,54,58,60)
• InChIKey: XFHGEPBCHFYWSS-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 138.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.02
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine (CID 142506349) is 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine is COCCNc1nc(-c2cc(Oc3nc(-c4nccn4C)nc4c(-c5cccc(C(F)(F)F)c5)c(-c5ccccc5)sc34)cc(N)n2)nc2sc(-c3ccccc3)c(-c3ccccc3)c12.

What is the InChIKey of 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?

The InChIKey is XFHGEPBCHFYWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36F3N9O2S2/c1-61-23-21-55-46(61)45-57-39-37(31-19-12-20-32(25-31)49(50,51)52)41(30-17-10-5-11-18-30)64-42(39)47(59-45)63-33-26-34(56-35(53)27-33)43-58-44(54-22-24-62-2)38-36(28-13-6-3-7-14-28)40(65-48(38)60-43)29-15-8-4-9-16-29/h3-21,23,25-27H,22,24H2,1-2H3,(H2,53,56)(H,54,58,60).

What are the key properties of 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?

2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 904.02 g/mol, XLogP of 12.28, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-2-pyridinyl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142506349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).