[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone

C18H26N6O — CID 124948490

IUPAC[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2CCC[C@H](Cc3cnc(N)cn3)CC2)c(C)n1
InChIInChI=1S/C18H26N6O/c1-3-24-12-16(13(2)22-24)18(25)23-7-4-5-14(6-8-23)9-15-10-21-17(19)11-20-15/h10-12,14H,3-9H2,1-2H3,(H2,19,21)/t14-/m0/s1
InChIKeyCNJIPOFPTAKWAL-AWEZNQCLSA-N
MW342.45 g/mol
LogP2.07
Rot. Bonds4

About [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone

[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone (PubChem CID 124948490) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
PubChem CID124948490
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2CCC[C@H](Cc3cnc(N)cn3)CC2)c(C)n1
InChIInChI=1S/C18H26N6O/c1-3-24-12-16(13(2)22-24)18(25)23-7-4-5-14(6-8-23)9-15-10-21-17(19)11-20-15/h10-12,14H,3-9H2,1-2H3,(H2,19,21)/t14-/m0/s1
InChIKeyCNJIPOFPTAKWAL-AWEZNQCLSA-N
XLogP2.07
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124980606
[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124961132
(1-ethyl-3-methylpyrazol-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 19575922
1-ethyl-3-methyl-N-[[5-[(1-methylpiperidin-4-yl)methyl]pyrazin-2-yl]methyl]pyrazole-4-carboxamide
CID 110117406
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 124966703
1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 124968323
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone
CID 124991729
1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one
CID 124997503
(1-ethyl-3-methylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 82509456
(4S)-4-[(5-aminopyrazin-2-yl)methyl]-N,N-dimethylazepane-1-sulfonamide
CID 124961659
(2-methoxy-3-pyridinyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124994351
(3,5-dimethyl-1,2-oxazol-4-yl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124961524

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone?
The IUPAC name of [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone (CID 124948490) is [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone is CCn1cc(C(=O)N2CCC[C@H](Cc3cnc(N)cn3)CC2)c(C)n1.
What is the InChIKey of [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone?
The InChIKey is CNJIPOFPTAKWAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N6O/c1-3-24-12-16(13(2)22-24)18(25)23-7-4-5-14(6-8-23)9-15-10-21-17(19)11-20-15/h10-12,14H,3-9H2,1-2H3,(H2,19,21)/t14-/m0/s1.
What are the key properties of [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone?
[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone has a molecular weight of 342.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 124948490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).