N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C55H49FN14O7S — CID 153099051

About N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 153099051) has the molecular formula C55H49FN14O7S and a molecular weight of 1069.15 g/mol. Its IUPAC name is N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 153099051
• Molecular Formula: C55H49FN14O7S
• Molecular Weight: 1069.15 g/mol
• Exact Mass: 1068.36
• IUPAC Name: N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: O=C(CCC1(CCc2cn(CCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)nn2)N=N1)Cc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
• InChI: InChI=1S/C55H49FN14O7S/c56-41-3-1-18-58-44(41)28-60-50-49-52(62-30-61-50)78-48(65-49)15-21-57-20-14-47-63-42-11-4-31(24-43(42)64-47)23-36(73)13-17-54(67-68-54)16-12-33-29-70(69-66-33)22-2-19-59-51(74)32-5-8-37-40(25-32)55(77-53(37)75)38-9-6-34(71)26-45(38)76-46-27-35(72)7-10-39(46)55/h1,3-11,18,24-27,29-30,57,71-72H,2,12-17,19-23,28H2,(H,59,74)(H,63,64)(H,60,61,62)
• InChIKey: VQRXXBSENLFNFM-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 281.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.15
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 153099051) is N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is O=C(CCC1(CCc2cn(CCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)nn2)N=N1)Cc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.

What is the InChIKey of N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is VQRXXBSENLFNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49FN14O7S/c56-41-3-1-18-58-44(41)28-60-50-49-52(62-30-61-50)78-48(65-49)15-21-57-20-14-47-63-42-11-4-31(24-43(42)64-47)23-36(73)13-17-54(67-68-54)16-12-33-29-70(69-66-33)22-2-19-59-51(74)32-5-8-37-40(25-32)55(77-53(37)75)38-9-6-34(71)26-45(38)76-46-27-35(72)7-10-39(46)55/h1,3-11,18,24-27,29-30,57,71-72H,2,12-17,19-23,28H2,(H,59,74)(H,63,64)(H,60,61,62).

What are the key properties of N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 1069.15 g/mol, XLogP of 7.56, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[3-[4-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]-3-oxobutyl]diazirin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 153099051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).