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

C24H28N6O — CID 171350984

IUPAC2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1nc2ccccc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1
InChIInChI=1S/C24H28N6O/c1-17-19(27-21-7-3-2-6-20(21)25-17)8-9-22-28-23(26-18-10-14-31-15-11-18)16-24(29-22)30-12-4-5-13-30/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,26,28,29)/b9-8+
InChIKeyCHLYZCZSSMPQEM-CMDGGOBGSA-N
MW416.53 g/mol
LogP4.09
Rot. Bonds5

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

2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 171350984) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID171350984
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1nc2ccccc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1
InChIInChI=1S/C24H28N6O/c1-17-19(27-21-7-3-2-6-20(21)25-17)8-9-22-28-23(26-18-10-14-31-15-11-18)16-24(29-22)30-12-4-5-13-30/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,26,28,29)/b9-8+
InChIKeyCHLYZCZSSMPQEM-CMDGGOBGSA-N
XLogP4.09
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(E)-2-(3,7-dimethylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 58328010
3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride
CID 67251392
N-cyclopentyl-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868596
2-(3-methylquinoxalin-2-yl)-N-[(3R)-oxolan-3-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71099793
N-cyclopropyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112879434
[2-(cyclobutylamino)-6-morpholin-4-yl-4-pyridinyl]-trimethylazanium
CID 123635147
N-cycloheptyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880530
2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline
CID 58328045
1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one
CID 143952965
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
2-[4-(oxan-4-yl)piperazin-1-yl]quinoxaline
CID 146046486
4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde
CID 148702194

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of 2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 171350984) is 2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for 2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine is Cc1nc2ccccc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1.
What is the InChIKey of 2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is CHLYZCZSSMPQEM-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H28N6O/c1-17-19(27-21-7-3-2-6-20(21)25-17)8-9-22-28-23(26-18-10-14-31-15-11-18)16-24(29-22)30-12-4-5-13-30/h2-3,6-9,16,18H,4-5,10-15H2,1H3,(H,26,28,29)/b9-8+.
What are the key properties of 2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine?
2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 416.53 g/mol, XLogP of 4.09, 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-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 171350984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).