2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine

C24H27FN6O — CID 58328022

IUPAC2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1nc2ccc(F)cc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1
InChIInChI=1S/C24H27FN6O/c1-16-19(28-21-14-17(25)4-5-20(21)26-16)6-7-22-29-23(27-18-8-12-32-13-9-18)15-24(30-22)31-10-2-3-11-31/h4-7,14-15,18H,2-3,8-13H2,1H3,(H,27,29,30)/b7-6+
InChIKeyWUSNRAYRTGTIPF-VOTSOKGWSA-N
MW434.52 g/mol
LogP4.23
Rot. Bonds5

About 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine

2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 58328022) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID58328022
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1nc2ccc(F)cc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1
InChIInChI=1S/C24H27FN6O/c1-16-19(28-21-14-17(25)4-5-20(21)26-16)6-7-22-29-23(27-18-8-12-32-13-9-18)15-24(30-22)31-10-2-3-11-31/h4-7,14-15,18H,2-3,8-13H2,1H3,(H,27,29,30)/b7-6+
InChIKeyWUSNRAYRTGTIPF-VOTSOKGWSA-N
XLogP4.23
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 58328022) is 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine is Cc1nc2ccc(F)cc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1.
What is the InChIKey of 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is WUSNRAYRTGTIPF-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-16-19(28-21-14-17(25)4-5-20(21)26-16)6-7-22-29-23(27-18-8-12-32-13-9-18)15-24(30-22)31-10-2-3-11-31/h4-7,14-15,18H,2-3,8-13H2,1H3,(H,27,29,30)/b7-6+.
What are the key properties of 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 434.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 58328022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).