2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide

C44H42F2N16O3S2 — CID 157066458

About 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide (PubChem CID 157066458) has the molecular formula C44H42F2N16O3S2 and a molecular weight of 945.06 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
• PubChem CID: 157066458
• Molecular Formula: C44H42F2N16O3S2
• Molecular Weight: 945.06 g/mol
• Exact Mass: 944.30
• IUPAC Name: 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide
• SMILES: Fc1cccnc1CNc1ncnc2sc(CCNCCc3nc4ccccc4[nH]3)nc12.O=C(CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H21FN8O3S.C22H21FN8S/c23-14-4-3-9-25-16(14)12-26-21-20-22(28-13-27-21)35-19(30-20)8-11-24-10-7-18(32)29-15-5-1-2-6-17(15)31(33)34;23-14-4-3-9-25-17(14)12-26-21-20-22(28-13-27-21)32-19(31-20)8-11-24-10-7-18-29-15-5-1-2-6-16(15)30-18/h1-6,9,13,24H,7-8,10-12H2,(H,29,32)(H,26,27,28);1-6,9,13,24H,7-8,10-12H2,(H,29,30)(H,26,27,28)
• InChIKey: ABXWKGWQUGCNFK-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 252.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	945.06
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide (CID 157066458) is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide is Fc1cccnc1CNc1ncnc2sc(CCNCCc3nc4ccccc4[nH]3)nc12.O=C(CCNCCc1nc2c(NCc3ncccc3F)ncnc2s1)Nc1ccccc1[N+](=O)[O-].

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

The InChIKey is ABXWKGWQUGCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O3S.C22H21FN8S/c23-14-4-3-9-25-16(14)12-26-21-20-22(28-13-27-21)35-19(30-20)8-11-24-10-7-18(32)29-15-5-1-2-6-17(15)31(33)34;23-14-4-3-9-25-17(14)12-26-21-20-22(28-13-27-21)32-19(31-20)8-11-24-10-7-18-29-15-5-1-2-6-16(15)30-18/h1-6,9,13,24H,7-8,10-12H2,(H,29,32)(H,26,27,28);1-6,9,13,24H,7-8,10-12H2,(H,29,30)(H,26,27,28).

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

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide has a molecular weight of 945.06 g/mol, XLogP of 6.79, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;3-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 157066458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).