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

C25H30N6O — CID 58328010

IUPAC2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1ccc2nc(C)c(/C=C/c3nc(NC4CCOCC4)cc(N4CCCC4)n3)nc2c1
InChIInChI=1S/C25H30N6O/c1-17-5-6-21-22(15-17)28-20(18(2)26-21)7-8-23-29-24(27-19-9-13-32-14-10-19)16-25(30-23)31-11-3-4-12-31/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,29,30)/b8-7+
InChIKeyVILHKVLSTWPNJO-BQYQJAHWSA-N
MW430.56 g/mol
LogP4.40
Rot. Bonds5

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

2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 58328010) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID58328010
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1ccc2nc(C)c(/C=C/c3nc(NC4CCOCC4)cc(N4CCCC4)n3)nc2c1
InChIInChI=1S/C25H30N6O/c1-17-5-6-21-22(15-17)28-20(18(2)26-21)7-8-23-29-24(27-19-9-13-32-14-10-19)16-25(30-23)31-11-3-4-12-31/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,29,30)/b8-7+
InChIKeyVILHKVLSTWPNJO-BQYQJAHWSA-N
XLogP4.40
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 58328010) is 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine is Cc1ccc2nc(C)c(/C=C/c3nc(NC4CCOCC4)cc(N4CCCC4)n3)nc2c1.
What is the InChIKey of 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is VILHKVLSTWPNJO-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H30N6O/c1-17-5-6-21-22(15-17)28-20(18(2)26-21)7-8-23-29-24(27-19-9-13-32-14-10-19)16-25(30-23)31-11-3-4-12-31/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,29,30)/b8-7+.
What are the key properties of 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 430.56 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 58328010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).