2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C22H20F2N8S — CID 146662663

About 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662663) has the molecular formula C22H20F2N8S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• PubChem CID: 146662663
• Molecular Formula: C22H20F2N8S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• SMILES: Fc1cccnc1CNc1ncnc2sc(CCNCC(F)c3nc4ccccc4[nH]3)nc12
• InChI: InChI=1S/C22H20F2N8S/c23-13-4-3-8-26-17(13)11-27-21-19-22(29-12-28-21)33-18(32-19)7-9-25-10-14(24)20-30-15-5-1-2-6-16(15)31-20/h1-6,8,12,14,25H,7,9-11H2,(H,30,31)(H,27,28,29)
• InChIKey: ZBYPZIMLWCZYQQ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The IUPAC name of 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662663) is 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

What is the SMILES notation for 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The canonical SMILES for 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Fc1cccnc1CNc1ncnc2sc(CCNCC(F)c3nc4ccccc4[nH]3)nc12.

What is the InChIKey of 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The InChIKey is ZBYPZIMLWCZYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8S/c23-13-4-3-8-26-17(13)11-27-21-19-22(29-12-28-21)33-18(32-19)7-9-25-10-14(24)20-30-15-5-1-2-6-16(15)31-20/h1-6,8,12,14,25H,7,9-11H2,(H,30,31)(H,27,28,29).

What are the key properties of 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 466.52 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(1H-benzimidazol-2-yl)-2-fluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).