2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol

C28H23ClFN5O2 — CID 154658145

IUPAC2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C28H23ClFN5O2/c1-28(2,36)22-7-3-6-20(33-22)15-37-27-26(31)34-24(16-8-10-19(30)11-9-16)25(35-27)18-13-17-5-4-12-32-23(17)21(29)14-18/h3-14,36H,15H2,1-2H3,(H2,31,34)
InChIKeyDHWBFJSJLPGSSX-UHFFFAOYSA-N
MW515.98 g/mol
LogP5.93
Rot. Bonds6

About 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol

2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol (PubChem CID 154658145) has the molecular formula C28H23ClFN5O2 and a molecular weight of 515.98 g/mol. Its IUPAC name is 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol
PubChem CID154658145
Molecular FormulaC28H23ClFN5O2
Molecular Weight515.98 g/mol
Exact Mass515.15
IUPAC Name2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C28H23ClFN5O2/c1-28(2,36)22-7-3-6-20(33-22)15-37-27-26(31)34-24(16-8-10-19(30)11-9-16)25(35-27)18-13-17-5-4-12-32-23(17)21(29)14-18/h3-14,36H,15H2,1-2H3,(H2,31,34)
InChIKeyDHWBFJSJLPGSSX-UHFFFAOYSA-N
XLogP5.93
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol (CID 154658145) is 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1.
What is the InChIKey of 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol?
The InChIKey is DHWBFJSJLPGSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O2/c1-28(2,36)22-7-3-6-20(33-22)15-37-27-26(31)34-24(16-8-10-19(30)11-9-16)25(35-27)18-13-17-5-4-12-32-23(17)21(29)14-18/h3-14,36H,15H2,1-2H3,(H2,31,34).
What are the key properties of 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol?
2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol has a molecular weight of 515.98 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]oxymethyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 154658145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).