1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine

C46H34N12O — CID 68899980

IUPAC1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine
SMILESc1ccc(-c2nc(-c3cccnc3)cc(N(CCc3coc4ccccc34)N(Cc3cccc4[nH]ncc34)c3cc(-c4cccnc4)nc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C46H34N12O/c1-2-17-42-35(13-1)34(30-59-42)18-23-57(43-24-40(31-11-8-19-47-26-31)52-45(54-43)38-14-3-5-21-49-38)58(29-33-10-7-16-37-36(33)28-51-56-37)44-25-41(32-12-9-20-48-27-32)53-46(55-44)39-15-4-6-22-50-39/h1-17,19-22,24-28,30H,18,23,29H2,(H,51,56)
InChIKeyZTSVKFMYVYPHHD-UHFFFAOYSA-N
MW770.86 g/mol
LogP8.81
Rot. Bonds12

About 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine

1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine (PubChem CID 68899980) has the molecular formula C46H34N12O and a molecular weight of 770.86 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine.

Molecular Properties

Compound Name1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine
PubChem CID68899980
Molecular FormulaC46H34N12O
Molecular Weight770.86 g/mol
Exact Mass770.30
IUPAC Name1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine
SMILESc1ccc(-c2nc(-c3cccnc3)cc(N(CCc3coc4ccccc34)N(Cc3cccc4[nH]ncc34)c3cc(-c4cccnc4)nc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C46H34N12O/c1-2-17-42-35(13-1)34(30-59-42)18-23-57(43-24-40(31-11-8-19-47-26-31)52-45(54-43)38-14-3-5-21-49-38)58(29-33-10-7-16-37-36(33)28-51-56-37)44-25-41(32-12-9-20-48-27-32)53-46(55-44)39-15-4-6-22-50-39/h1-17,19-22,24-28,30H,18,23,29H2,(H,51,56)
InChIKeyZTSVKFMYVYPHHD-UHFFFAOYSA-N
XLogP8.81
TPSA151.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.86
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine?
The IUPAC name of 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine (CID 68899980) is 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine.
What is the SMILES notation for 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine?
The canonical SMILES for 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine is c1ccc(-c2nc(-c3cccnc3)cc(N(CCc3coc4ccccc34)N(Cc3cccc4[nH]ncc34)c3cc(-c4cccnc4)nc(-c4ccccn4)n3)n2)nc1.
What is the InChIKey of 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine?
The InChIKey is ZTSVKFMYVYPHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N12O/c1-2-17-42-35(13-1)34(30-59-42)18-23-57(43-24-40(31-11-8-19-47-26-31)52-45(54-43)38-14-3-5-21-49-38)58(29-33-10-7-16-37-36(33)28-51-56-37)44-25-41(32-12-9-20-48-27-32)53-46(55-44)39-15-4-6-22-50-39/h1-17,19-22,24-28,30H,18,23,29H2,(H,51,56).
What are the key properties of 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine?
1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine has a molecular weight of 770.86 g/mol, XLogP of 8.81, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine is sourced from PubChem (CID 68899980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).