1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one

C25H25FN8O2S — CID 157480779

About 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one

1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one (PubChem CID 157480779) has the molecular formula C25H25FN8O2S and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one
• PubChem CID: 157480779
• Molecular Formula: C25H25FN8O2S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.18
• IUPAC Name: 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one
• SMILES: CC(=O)COc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1
• InChI: InChI=1S/C25H25FN8O2S/c1-15(35)14-36-25-33-23(29-13-19-16(26)5-4-10-28-19)22-24(34-25)37-21(32-22)9-12-27-11-8-20-30-17-6-2-3-7-18(17)31-20/h2-7,10,27H,8-9,11-14H2,1H3,(H,30,31)(H,29,33,34)
• InChIKey: CXAGKDIBTYFKMC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one?

The IUPAC name of 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one (CID 157480779) is 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one.

What is the SMILES notation for 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one?

The canonical SMILES for 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one is CC(=O)COc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.

What is the InChIKey of 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one?

The InChIKey is CXAGKDIBTYFKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2S/c1-15(35)14-36-25-33-23(29-13-19-16(26)5-4-10-28-19)22-24(34-25)37-21(32-22)9-12-27-11-8-20-30-17-6-2-3-7-18(17)31-20/h2-7,10,27H,8-9,11-14H2,1H3,(H,30,31)(H,29,33,34).

What are the key properties of 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one?

1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one has a molecular weight of 520.59 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one is sourced from PubChem (CID 157480779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).