5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C52H55F2N17O2S3 — CID 157262725

About 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 157262725) has the molecular formula C52H55F2N17O2S3 and a molecular weight of 1084.33 g/mol. Its IUPAC name is 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• PubChem CID: 157262725
• Molecular Formula: C52H55F2N17O2S3
• Molecular Weight: 1084.33 g/mol
• Exact Mass: 1083.39
• IUPAC Name: 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• SMILES: CN(C)S(=O)(=O)n1c(Cc2ccccc2)cnc1CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1.Fc1cccnc1CNc1ncnc2sc(CCNCCc3ncc(Cc4ccccc4)[nH]3)nc12
• InChI: InChI=1S/C27H30FN9O2S2.C25H25FN8S/c1-36(2)41(38,39)37-20(15-19-7-4-3-5-8-19)16-31-23(37)10-13-29-14-11-24-35-25-26(33-18-34-27(25)40-24)32-17-22-21(28)9-6-12-30-22;26-19-7-4-10-28-20(19)15-30-24-23-25(32-16-31-24)35-22(34-23)9-12-27-11-8-21-29-14-18(33-21)13-17-5-2-1-3-6-17/h3-9,12,16,18,29H,10-11,13-15,17H2,1-2H3,(H,32,33,34);1-7,10,14,16,27H,8-9,11-13,15H2,(H,29,33)(H,30,31,32)
• InChIKey: AXQMDUAFIMVRSB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 235.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.33
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The IUPAC name of 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 157262725) is 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

What is the SMILES notation for 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The canonical SMILES for 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is CN(C)S(=O)(=O)n1c(Cc2ccccc2)cnc1CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1.Fc1cccnc1CNc1ncnc2sc(CCNCCc3ncc(Cc4ccccc4)[nH]3)nc12.

What is the InChIKey of 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The InChIKey is AXQMDUAFIMVRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O2S2.C25H25FN8S/c1-36(2)41(38,39)37-20(15-19-7-4-3-5-8-19)16-31-23(37)10-13-29-14-11-24-35-25-26(33-18-34-27(25)40-24)32-17-22-21(28)9-6-12-30-22;26-19-7-4-10-28-20(19)15-30-24-23-25(32-16-31-24)35-22(34-23)9-12-27-11-8-21-29-14-18(33-21)13-17-5-2-1-3-6-17/h3-9,12,16,18,29H,10-11,13-15,17H2,1-2H3,(H,32,33,34);1-7,10,14,16,27H,8-9,11-13,15H2,(H,29,33)(H,30,31,32).

What are the key properties of 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 1084.33 g/mol, XLogP of 6.97, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-N,N-dimethylimidazole-1-sulfonamide;2-[2-[2-(5-benzyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 157262725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).