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

C24H26FN9O2S — CID 167244215

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

N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide (PubChem CID 167244215) has the molecular formula C24H26FN9O2S and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
• PubChem CID: 167244215
• Molecular Formula: C24H26FN9O2S
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide
• SMILES: CC(=O)NOc1nc(NCc2ncccc2F)c2nc(CCNCCC3Nc4ccccc4N3)sc2n1
• InChI: InChI=1S/C24H26FN9O2S/c1-14(35)34-36-24-32-22(28-13-18-15(25)5-4-10-27-18)21-23(33-24)37-20(31-21)9-12-26-11-8-19-29-16-6-2-3-7-17(16)30-19/h2-7,10,19,26,29-30H,8-9,11-13H2,1H3,(H,34,35)(H,28,32,33)
• InChIKey: BWGZYDXFQKAIDF-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 138.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide (CID 167244215) is N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide.

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

The canonical SMILES for N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide is CC(=O)NOc1nc(NCc2ncccc2F)c2nc(CCNCCC3Nc4ccccc4N3)sc2n1.

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

The InChIKey is BWGZYDXFQKAIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN9O2S/c1-14(35)34-36-24-32-22(28-13-18-15(25)5-4-10-27-18)21-23(33-24)37-20(31-21)9-12-26-11-8-19-29-16-6-2-3-7-17(16)30-19/h2-7,10,19,26,29-30H,8-9,11-13H2,1H3,(H,34,35)(H,28,32,33).

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

N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide has a molecular weight of 523.60 g/mol, XLogP of 3.05, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[2-(2,3-dihydro-1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]acetamide is sourced from PubChem (CID 167244215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).