2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol

C30H25FN6O2S — CID 162474497

About 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol

2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol (PubChem CID 162474497) has the molecular formula C30H25FN6O2S and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
• PubChem CID: 162474497
• Molecular Formula: C30H25FN6O2S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.17
• IUPAC Name: 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
• SMILES: CC1(C)COc2nc3c(NCCc4ccc(O)c(-c5csc6ccccc56)c4)nc(-c4cncc(F)c4)nc3n21
• InChI: InChI=1S/C30H25FN6O2S/c1-30(2)16-39-29-34-25-27(35-26(36-28(25)37(29)30)18-12-19(31)14-32-13-18)33-10-9-17-7-8-23(38)21(11-17)22-15-40-24-6-4-3-5-20(22)24/h3-8,11-15,38H,9-10,16H2,1-2H3,(H,33,35,36)
• InChIKey: VRZSIQFZBZLEKU-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?

The IUPAC name of 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol (CID 162474497) is 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol.

What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?

The canonical SMILES for 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol is CC1(C)COc2nc3c(NCCc4ccc(O)c(-c5csc6ccccc56)c4)nc(-c4cncc(F)c4)nc3n21.

What is the InChIKey of 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?

The InChIKey is VRZSIQFZBZLEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2S/c1-30(2)16-39-29-34-25-27(35-26(36-28(25)37(29)30)18-12-19(31)14-32-13-18)33-10-9-17-7-8-23(38)21(11-17)22-15-40-24-6-4-3-5-20(22)24/h3-8,11-15,38H,9-10,16H2,1-2H3,(H,33,35,36).

What are the key properties of 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?

2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol has a molecular weight of 552.64 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 162474497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).