1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone

C19H22N6O — CID 125021534

IUPAC1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](Cc2cncc(-c3cnc4ncccn34)n2)CC1
InChIInChI=1S/C19H22N6O/c1-14(26)24-7-2-4-15(5-9-24)10-16-11-20-12-17(23-16)18-13-22-19-21-6-3-8-25(18)19/h3,6,8,11-13,15H,2,4-5,7,9-10H2,1H3/t15-/m0/s1
InChIKeyYKIHEHSJYJGOMN-HNNXBMFYSA-N
MW350.43 g/mol
LogP2.38
Rot. Bonds3

About 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone

1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone (PubChem CID 125021534) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone
PubChem CID125021534
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](Cc2cncc(-c3cnc4ncccn34)n2)CC1
InChIInChI=1S/C19H22N6O/c1-14(26)24-7-2-4-15(5-9-24)10-16-11-20-12-17(23-16)18-13-22-19-21-6-3-8-25(18)19/h3,6,8,11-13,15H,2,4-5,7,9-10H2,1H3/t15-/m0/s1
InChIKeyYKIHEHSJYJGOMN-HNNXBMFYSA-N
XLogP2.38
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95820935
1-[3-[(6-pyridin-3-ylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110257442
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816
1-[(3R)-3-[[6-(2-ethylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124970434
1-[(3S)-3-[[6-(3-methylimidazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 125024619
1-[4-[4-[[6-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110110604
1-[(3S)-3-[[6-(2-ethylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124949029
tert-butyl 2-(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)pyrrolidine-1-carboxylate
CID 142765500
1-[(3S)-3-[(6-chloropyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95804488
[4-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110100536
3-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]imidazo[1,2-a]pyrimidine
CID 110096967
1-[4-[[6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 110102290

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone (CID 125021534) is 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone is CC(=O)N1CCC[C@H](Cc2cncc(-c3cnc4ncccn34)n2)CC1.
What is the InChIKey of 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone?
The InChIKey is YKIHEHSJYJGOMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-14(26)24-7-2-4-15(5-9-24)10-16-11-20-12-17(23-16)18-13-22-19-21-6-3-8-25(18)19/h3,6,8,11-13,15H,2,4-5,7,9-10H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone?
1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone has a molecular weight of 350.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(6-imidazo[1,2-a]pyrimidin-3-ylpyrazin-2-yl)methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 125021534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).