4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid

C48H34F2N6O6 — CID 137395725

IUPAC4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid
SMILESNc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)Oc4cc(-c5cnc(N)nc5)c(F)cc4-c4ccccc4OCc4ccc(C(=O)O)cc4)cc3)cc2F)cn1
InChIInChI=1S/C48H34F2N6O6/c49-39-19-32(17-18-36(39)41-24-54-45(51)25-53-41)34-5-1-3-7-42(34)60-26-29-11-15-31(16-12-29)47(59)62-44-21-37(33-22-55-48(52)56-23-33)40(50)20-38(44)35-6-2-4-8-43(35)61-27-28-9-13-30(14-10-28)46(57)58/h1-25H,26-27H2,(H2,51,54)(H,57,58)(H2,52,55,56)
InChIKeyGLNNOCBMCYJCKJ-UHFFFAOYSA-N
MW828.83 g/mol
LogP9.45
Rot. Bonds13

About 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid

4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid (PubChem CID 137395725) has the molecular formula C48H34F2N6O6 and a molecular weight of 828.83 g/mol. Its IUPAC name is 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid
PubChem CID137395725
Molecular FormulaC48H34F2N6O6
Molecular Weight828.83 g/mol
Exact Mass828.25
IUPAC Name4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid
SMILESNc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)Oc4cc(-c5cnc(N)nc5)c(F)cc4-c4ccccc4OCc4ccc(C(=O)O)cc4)cc3)cc2F)cn1
InChIInChI=1S/C48H34F2N6O6/c49-39-19-32(17-18-36(39)41-24-54-45(51)25-53-41)34-5-1-3-7-42(34)60-26-29-11-15-31(16-12-29)47(59)62-44-21-37(33-22-55-48(52)56-23-33)40(50)20-38(44)35-6-2-4-8-43(35)61-27-28-9-13-30(14-10-28)46(57)58/h1-25H,26-27H2,(H2,51,54)(H,57,58)(H2,52,55,56)
InChIKeyGLNNOCBMCYJCKJ-UHFFFAOYSA-N
XLogP9.45
TPSA185.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.83
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid (CID 137395725) is 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid is Nc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)Oc4cc(-c5cnc(N)nc5)c(F)cc4-c4ccccc4OCc4ccc(C(=O)O)cc4)cc3)cc2F)cn1.
What is the InChIKey of 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid?
The InChIKey is GLNNOCBMCYJCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34F2N6O6/c49-39-19-32(17-18-36(39)41-24-54-45(51)25-53-41)34-5-1-3-7-42(34)60-26-29-11-15-31(16-12-29)47(59)62-44-21-37(33-22-55-48(52)56-23-33)40(50)20-38(44)35-6-2-4-8-43(35)61-27-28-9-13-30(14-10-28)46(57)58/h1-25H,26-27H2,(H2,51,54)(H,57,58)(H2,52,55,56).
What are the key properties of 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid?
4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid has a molecular weight of 828.83 g/mol, XLogP of 9.45, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoyl]oxy-4-(2-aminopyrimidin-5-yl)-5-fluorophenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 137395725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).