Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate

C₅₅H₅₅F₂N₁₇O₈S₂ — CID 154931912

About Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate

Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate (PubChem CID 154931912) has the molecular formula C₅₅H₅₅F₂N₁₇O₈S₂ and a molecular weight of 1184.29 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
• PubChem CID: 154931912
• Molecular Formula: C₅₅H₅₅F₂N₁₇O₈S₂
• Molecular Weight: 1184.29 g/mol
• Exact Mass: 1183.38
• IUPAC Name: tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)CCc1nc2c(N(Cc3ncc(C(CCc4nc5ccc([N+](=O)[O-])cc5[nH]4)CCc4nc5c(NCc6ncccc6F)ncnc5s4)cc3F)C(=O)OC(C)(C)C)ncnc2s1
• InChI: InChI=1S/C55H55F2N17O8S2/c1-54(2,3)81-52(75)71(20-17-43-66-37-14-12-33(74(79)80)24-39(37)68-43)21-18-45-70-47-49(62-29-64-51(47)84-45)72(53(76)82-55(4,5)6)27-41-35(57)22-31(25-59-41)30(9-15-42-65-36-13-11-32(73(77)78)23-38(36)67-42)10-16-44-69-46-48(61-28-63-50(46)83-44)60-26-40-34(56)8-7-19-58-40/h7-8,11-14,19,22-25,28-30H,9-10,15-18,20-21,26-27H2,1-6H3,(H,65,67)(H,66,68)(H,60,61,63)
• InChIKey: KVVJBDCRFRUQGM-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 317.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.29
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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 Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate?

The IUPAC name of Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate (CID 154931912) is tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate?

The canonical SMILES for Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)N(CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)CCc1nc2c(N(Cc3ncc(C(CCc4nc5ccc([N+](=O)[O-])cc5[nH]4)CCc4nc5c(NCc6ncccc6F)ncnc5s4)cc3F)C(=O)OC(C)(C)C)ncnc2s1.

What is the InChIKey of Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate?

The InChIKey is KVVJBDCRFRUQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55F2N17O8S2/c1-54(2,3)81-52(75)71(20-17-43-66-37-14-12-33(74(79)80)24-39(37)68-43)21-18-45-70-47-49(62-29-64-51(47)84-45)72(53(76)82-55(4,5)6)27-41-35(57)22-31(25-59-41)30(9-15-42-65-36-13-11-32(73(77)78)23-38(36)67-42)10-16-44-69-46-48(61-28-63-50(46)83-44)60-26-40-34(56)8-7-19-58-40/h7-8,11-14,19,22-25,28-30H,9-10,15-18,20-21,26-27H2,1-6H3,(H,65,67)(H,66,68)(H,60,61,63).

What are the key properties of Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate?

Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate has a molecular weight of 1184.29 g/mol, XLogP of 11.05, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[3-fluoro-5-[1-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-5-(6-nitro-1H-benzimidazol-2-yl)pentan-3-yl]-2-pyridinyl]methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 154931912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154931912 — identifiers, structure, computed properties (public domain)

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