N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide

C44H36FN9O6S — CID 154939479

IUPACN-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(NCc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1)c1ccc2c(c1)C1(OC2O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C44H36FN9O6S/c45-31-2-1-13-47-34(31)21-48-40-39-42(51-22-50-40)61-38(54-39)12-15-46-14-11-37-52-32-10-3-23(16-33(32)53-37)20-49-41(57)24-4-7-27-30(17-24)44(60-43(27)58)28-8-5-25(55)18-35(28)59-36-19-26(56)6-9-29(36)44/h1-10,13,16-19,22,43,46,55-56,58H,11-12,14-15,20-21H2,(H,49,57)(H,52,53)(H,48,50,51)
InChIKeyVZXJCKIRMXYBTE-UHFFFAOYSA-N
MW837.89 g/mol
LogP6.24
Rot. Bonds12

About N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 154939479) has the molecular formula C44H36FN9O6S and a molecular weight of 837.89 g/mol. Its IUPAC name is N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID154939479
Molecular FormulaC44H36FN9O6S
Molecular Weight837.89 g/mol
Exact Mass837.25
IUPAC NameN-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(NCc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1)c1ccc2c(c1)C1(OC2O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C44H36FN9O6S/c45-31-2-1-13-47-34(31)21-48-40-39-42(51-22-50-40)61-38(54-39)12-15-46-14-11-37-52-32-10-3-23(16-33(32)53-37)20-49-41(57)24-4-7-27-30(17-24)44(60-43(27)58)28-8-5-25(55)18-35(28)59-36-19-26(56)6-9-29(36)44/h1-10,13,16-19,22,43,46,55-56,58H,11-12,14-15,20-21H2,(H,49,57)(H,52,53)(H,48,50,51)
InChIKeyVZXJCKIRMXYBTE-UHFFFAOYSA-N
XLogP6.24
TPSA212.55 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500837.89
LogP ≤ 56.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 154939479) is N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide is O=C(NCc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1)c1ccc2c(c1)C1(OC2O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is VZXJCKIRMXYBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36FN9O6S/c45-31-2-1-13-47-34(31)21-48-40-39-42(51-22-50-40)61-38(54-39)12-15-46-14-11-37-52-32-10-3-23(16-33(32)53-37)20-49-41(57)24-4-7-27-30(17-24)44(60-43(27)58)28-8-5-25(55)18-35(28)59-36-19-26(56)6-9-29(36)44/h1-10,13,16-19,22,43,46,55-56,58H,11-12,14-15,20-21H2,(H,49,57)(H,52,53)(H,48,50,51).
What are the key properties of N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 837.89 g/mol, XLogP of 6.24, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]-1,3',6'-trihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 154939479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).