2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine

C22H22FN9S — CID 146662356

About 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine (PubChem CID 146662356) has the molecular formula C22H22FN9S and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
• PubChem CID: 146662356
• Molecular Formula: C22H22FN9S
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.17
• IUPAC Name: 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
• SMILES: Nc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1
• InChI: InChI=1S/C22H22FN9S/c23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(24)31-20)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12H2,(H,28,29)(H3,24,27,31,32)
• InChIKey: HJFVHLUHVPNUGA-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 130.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine (CID 146662356) is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine.

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

The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine is Nc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.

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

The InChIKey is HJFVHLUHVPNUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9S/c23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(24)31-20)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12H2,(H,28,29)(H3,24,27,31,32).

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

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine has a molecular weight of 463.55 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 146662356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).