[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone

C19H25N5O — CID 125012330

IUPAC[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCNc1cnc(C[C@H]2CCCN(C(=O)c3ncccc3C)CC2)cn1
InChIInChI=1S/C19H25N5O/c1-14-5-3-8-21-18(14)19(25)24-9-4-6-15(7-10-24)11-16-12-23-17(20-2)13-22-16/h3,5,8,12-13,15H,4,6-7,9-11H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyVWTAPPVWCMHXAG-HNNXBMFYSA-N
MW339.44 g/mol
LogP2.71
Rot. Bonds4

About [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone

[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 125012330) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID125012330
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCNc1cnc(C[C@H]2CCCN(C(=O)c3ncccc3C)CC2)cn1
InChIInChI=1S/C19H25N5O/c1-14-5-3-8-21-18(14)19(25)24-9-4-6-15(7-10-24)11-16-12-23-17(20-2)13-22-16/h3,5,8,12-13,15H,4,6-7,9-11H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyVWTAPPVWCMHXAG-HNNXBMFYSA-N
XLogP2.71
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone with MolForge

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Related Compounds

[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012331
(2-methoxy-3-pyridinyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124994351
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110112663
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124952207
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 124978300
(3,5-dimethyl-1,2-oxazol-4-yl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124961524
(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124954356
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone
CID 125016444
1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002794
2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
CID 124977233
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002793
1-[4-[[5-[(3-methyl-2-pyridinyl)amino]pyrazin-2-yl]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171147514

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 125012330) is [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone is CNc1cnc(C[C@H]2CCCN(C(=O)c3ncccc3C)CC2)cn1.
What is the InChIKey of [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is VWTAPPVWCMHXAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14-5-3-8-21-18(14)19(25)24-9-4-6-15(7-10-24)11-16-12-23-17(20-2)13-22-16/h3,5,8,12-13,15H,4,6-7,9-11H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone?
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 339.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 125012330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).