2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid

C32H25F3N6O2S2 — CID 71815605

About 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid

2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid (PubChem CID 71815605) has the molecular formula C32H25F3N6O2S2 and a molecular weight of 646.72 g/mol. Its IUPAC name is 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid
• PubChem CID: 71815605
• Molecular Formula: C32H25F3N6O2S2
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.14
• IUPAC Name: 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(c2csc3c(-c4ccc(Nc5ncnc6c(-c7ccc(C(F)(F)F)nc7)csc56)cc4)ncnc23)CC1
• InChI: InChI=1S/C32H25F3N6O2S2/c33-32(34,35)24-10-7-20(12-36-24)23-14-45-30-28(23)39-16-40-31(30)41-21-8-5-19(6-9-21)26-29-27(38-15-37-26)22(13-44-29)18-3-1-17(2-4-18)11-25(42)43/h5-10,12-18H,1-4,11H2,(H,42,43)(H,39,40,41)
• InChIKey: ZTFOJNXTMGPTPC-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 113.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid (CID 71815605) is 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2csc3c(-c4ccc(Nc5ncnc6c(-c7ccc(C(F)(F)F)nc7)csc56)cc4)ncnc23)CC1.

What is the InChIKey of 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid?

The InChIKey is ZTFOJNXTMGPTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O2S2/c33-32(34,35)24-10-7-20(12-36-24)23-14-45-30-28(23)39-16-40-31(30)41-21-8-5-19(6-9-21)26-29-27(38-15-37-26)22(13-44-29)18-3-1-17(2-4-18)11-25(42)43/h5-10,12-18H,1-4,11H2,(H,42,43)(H,39,40,41).

What are the key properties of 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid?

2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid has a molecular weight of 646.72 g/mol, XLogP of 8.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[[7-[6-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 71815605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).