tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane

C63H63F3N12O6S6 — CID 165033774

About tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane

tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane (PubChem CID 165033774) has the molecular formula C63H63F3N12O6S6 and a molecular weight of 1333.67 g/mol. Its IUPAC name is tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane.

Molecular Properties

• Compound Name: tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane
• PubChem CID: 165033774
• Molecular Formula: C63H63F3N12O6S6
• Molecular Weight: 1333.67 g/mol
• Exact Mass: 1332.33
• IUPAC Name: tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane
• SMILES: C.C.C.OC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1nccs1.OC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1nccs1.OC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1nccs1
• InChI: InChI=1S/3C20H17FN4O2S2.3CH4/c3*21-14-2-1-12(18(26)20-22-3-8-28-20)9-13(14)17-19-15(23-11-24-17)10-16(29-19)25-4-6-27-7-5-25;;;/h3*1-3,8-11,18,26H,4-7H2;3*1H4
• InChIKey: NBKHFJVQOQTOQC-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 214.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.67
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane?

The IUPAC name of tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane (CID 165033774) is tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane.

What is the SMILES notation for tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane?

The canonical SMILES for tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane is C.C.C.OC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1nccs1.OC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1nccs1.OC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1nccs1.

What is the InChIKey of tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane?

The InChIKey is NBKHFJVQOQTOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H17FN4O2S2.3CH4/c3*21-14-2-1-12(18(26)20-22-3-8-28-20)9-13(14)17-19-15(23-11-24-17)10-16(29-19)25-4-6-27-7-5-25;;;/h3*1-3,8-11,18,26H,4-7H2;3*1H4.

What are the key properties of tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane?

tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane has a molecular weight of 1333.67 g/mol, XLogP of 13.52, 12 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tris([4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-(1,3-thiazol-2-yl)methanol);methane is sourced from PubChem (CID 165033774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).