tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate

C60H57N18O13P — CID 122638556

IUPACtris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate
SMILESCOCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)c3)o2)c(-c2ccccn2)n1
InChIInChI=1S/C60H57N18O13P/c1-83-25-22-73-34-46(55(70-73)43-10-4-7-19-61-43)67-58(79)52-16-13-49(89-52)40-28-64-76(31-40)37-86-92(82,87-38-77-32-41(29-65-77)50-14-17-53(90-50)59(80)68-47-35-74(23-26-84-2)71-56(47)44-11-5-8-20-62-44)88-39-78-33-42(30-66-78)51-15-18-54(91-51)60(81)69-48-36-75(24-27-85-3)72-57(48)45-12-6-9-21-63-45/h4-21,28-36H,22-27,37-39H2,1-3H3,(H,67,79)(H,68,80)(H,69,81)
InChIKeySAZAHIAZUOUFAI-UHFFFAOYSA-N
MW1269.20 g/mol
LogP8.96
Rot. Bonds30

About tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate

tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate (PubChem CID 122638556) has the molecular formula C60H57N18O13P and a molecular weight of 1269.20 g/mol. Its IUPAC name is tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate
PubChem CID122638556
Molecular FormulaC60H57N18O13P
Molecular Weight1269.20 g/mol
Exact Mass1268.41
IUPAC Nametris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate
SMILESCOCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)c3)o2)c(-c2ccccn2)n1
InChIInChI=1S/C60H57N18O13P/c1-83-25-22-73-34-46(55(70-73)43-10-4-7-19-61-43)67-58(79)52-16-13-49(89-52)40-28-64-76(31-40)37-86-92(82,87-38-77-32-41(29-65-77)50-14-17-53(90-50)59(80)68-47-35-74(23-26-84-2)71-56(47)44-11-5-8-20-62-44)88-39-78-33-42(30-66-78)51-15-18-54(91-51)60(81)69-48-36-75(24-27-85-3)72-57(48)45-12-6-9-21-63-45/h4-21,28-36H,22-27,37-39H2,1-3H3,(H,67,79)(H,68,80)(H,69,81)
InChIKeySAZAHIAZUOUFAI-UHFFFAOYSA-N
XLogP8.96
TPSA344.76 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.20
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate 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 tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate?
The IUPAC name of tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate (CID 122638556) is tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate.
What is the SMILES notation for tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate?
The canonical SMILES for tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate is COCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)OCn4cc(-c5ccc(C(=O)Nc6cn(CCOC)nc6-c6ccccn6)o5)cn4)c3)o2)c(-c2ccccn2)n1.
What is the InChIKey of tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate?
The InChIKey is SAZAHIAZUOUFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57N18O13P/c1-83-25-22-73-34-46(55(70-73)43-10-4-7-19-61-43)67-58(79)52-16-13-49(89-52)40-28-64-76(31-40)37-86-92(82,87-38-77-32-41(29-65-77)50-14-17-53(90-50)59(80)68-47-35-74(23-26-84-2)71-56(47)44-11-5-8-20-62-44)88-39-78-33-42(30-66-78)51-15-18-54(91-51)60(81)69-48-36-75(24-27-85-3)72-57(48)45-12-6-9-21-63-45/h4-21,28-36H,22-27,37-39H2,1-3H3,(H,67,79)(H,68,80)(H,69,81).
What are the key properties of tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate?
tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate has a molecular weight of 1269.20 g/mol, XLogP of 8.96, 30 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate is sourced from PubChem (CID 122638556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).