2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol

C34H28F2N8O4 — CID 137395602

IUPAC2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol
SMILESNc1cnc(-c2ccc(-c3c(OCCOc4ncccc4-c4ccc(-c5cnc(N)nc5)c(F)c4)ccnc3OCCO)cc2F)cn1
InChIInChI=1S/C34H28F2N8O4/c35-26-14-20(3-5-23(26)22-16-43-34(38)44-17-22)24-2-1-8-39-32(24)48-13-12-46-29-7-9-40-33(47-11-10-45)31(29)21-4-6-25(27(36)15-21)28-18-42-30(37)19-41-28/h1-9,14-19,45H,10-13H2,(H2,37,42)(H2,38,43,44)
InChIKeyQOAUFGMOSSCBGI-UHFFFAOYSA-N
MW650.65 g/mol
LogP5.00
Rot. Bonds12

About 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol

2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol (PubChem CID 137395602) has the molecular formula C34H28F2N8O4 and a molecular weight of 650.65 g/mol. Its IUPAC name is 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol
PubChem CID137395602
Molecular FormulaC34H28F2N8O4
Molecular Weight650.65 g/mol
Exact Mass650.22
IUPAC Name2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol
SMILESNc1cnc(-c2ccc(-c3c(OCCOc4ncccc4-c4ccc(-c5cnc(N)nc5)c(F)c4)ccnc3OCCO)cc2F)cn1
InChIInChI=1S/C34H28F2N8O4/c35-26-14-20(3-5-23(26)22-16-43-34(38)44-17-22)24-2-1-8-39-32(24)48-13-12-46-29-7-9-40-33(47-11-10-45)31(29)21-4-6-25(27(36)15-21)28-18-42-30(37)19-41-28/h1-9,14-19,45H,10-13H2,(H2,37,42)(H2,38,43,44)
InChIKeyQOAUFGMOSSCBGI-UHFFFAOYSA-N
XLogP5.00
TPSA177.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.65
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol (CID 137395602) is 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol is Nc1cnc(-c2ccc(-c3c(OCCOc4ncccc4-c4ccc(-c5cnc(N)nc5)c(F)c4)ccnc3OCCO)cc2F)cn1.
What is the InChIKey of 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol?
The InChIKey is QOAUFGMOSSCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N8O4/c35-26-14-20(3-5-23(26)22-16-43-34(38)44-17-22)24-2-1-8-39-32(24)48-13-12-46-29-7-9-40-33(47-11-10-45)31(29)21-4-6-25(27(36)15-21)28-18-42-30(37)19-41-28/h1-9,14-19,45H,10-13H2,(H2,37,42)(H2,38,43,44).
What are the key properties of 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol?
2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol has a molecular weight of 650.65 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-4-[2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]ethoxy]-2-pyridinyl]oxy]ethanol is sourced from PubChem (CID 137395602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).