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

C54H50FN15O7S — CID 154939329

IUPACN-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(CCC1(CCc2cn(CCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)nn2)NN1)Nc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C54H50FN15O7S/c55-39-3-1-18-57-42(39)27-59-49-48-51(61-29-60-49)78-47(65-48)15-21-56-20-14-45-63-40-11-5-31(24-41(40)64-45)62-46(73)13-17-53(67-68-53)16-12-32-28-70(69-66-32)22-2-19-58-50(74)30-4-8-35-38(23-30)54(77-52(35)75)36-9-6-33(71)25-43(36)76-44-26-34(72)7-10-37(44)54/h1,3-11,18,23-26,28-29,56,67-68,71-72H,2,12-17,19-22,27H2,(H,58,74)(H,62,73)(H,63,64)(H,59,60,61)
InChIKeyXIWJJSLVYQYCAO-UHFFFAOYSA-N
MW1072.16 g/mol
LogP6.03
Rot. Bonds21

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

N-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 154939329) has the molecular formula C54H50FN15O7S and a molecular weight of 1072.16 g/mol. Its IUPAC name is N-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID154939329
Molecular FormulaC54H50FN15O7S
Molecular Weight1072.16 g/mol
Exact Mass1071.37
IUPAC NameN-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(CCC1(CCc2cn(CCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)nn2)NN1)Nc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C54H50FN15O7S/c55-39-3-1-18-57-42(39)27-59-49-48-51(61-29-60-49)78-47(65-48)15-21-56-20-14-45-63-40-11-5-31(24-41(40)64-45)62-46(73)13-17-53(67-68-53)16-12-32-28-70(69-66-32)22-2-19-58-50(74)30-4-8-35-38(23-30)54(77-52(35)75)36-9-6-33(71)25-43(36)76-44-26-34(72)7-10-37(44)54/h1,3-11,18,23-26,28-29,56,67-68,71-72H,2,12-17,19-22,27H2,(H,58,74)(H,62,73)(H,63,64)(H,59,60,61)
InChIKeyXIWJJSLVYQYCAO-UHFFFAOYSA-N
XLogP6.03
TPSA313.08 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.16
LogP ≤ 56.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-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-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 154939329) is N-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-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-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-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-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-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)NN1)Nc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.
What is the InChIKey of N-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is XIWJJSLVYQYCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50FN15O7S/c55-39-3-1-18-57-42(39)27-59-49-48-51(61-29-60-49)78-47(65-48)15-21-56-20-14-45-63-40-11-5-31(24-41(40)64-45)62-46(73)13-17-53(67-68-53)16-12-32-28-70(69-66-32)22-2-19-58-50(74)30-4-8-35-38(23-30)54(77-52(35)75)36-9-6-33(71)25-43(36)76-44-26-34(72)7-10-37(44)54/h1,3-11,18,23-26,28-29,56,67-68,71-72H,2,12-17,19-22,27H2,(H,58,74)(H,62,73)(H,63,64)(H,59,60,61).
What are the key properties of N-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 1072.16 g/mol, XLogP of 6.03, 21 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[3-[3-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]amino]-3-oxopropyl]diaziridin-3-yl]ethyl]triazol-1-yl]propyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 154939329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).