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

C18H25N5O — CID 124952207

IUPAC[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCNc1cnc(C[C@H]2CCCN(C(=O)c3cccn3C)CC2)cn1
InChIInChI=1S/C18H25N5O/c1-19-17-13-20-15(12-21-17)11-14-5-3-9-23(10-7-14)18(24)16-6-4-8-22(16)2/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyDMTISQGDSQFDDT-AWEZNQCLSA-N
MW327.43 g/mol
LogP2.34
Rot. Bonds4

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

[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 124952207) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID124952207
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCNc1cnc(C[C@H]2CCCN(C(=O)c3cccn3C)CC2)cn1
InChIInChI=1S/C18H25N5O/c1-19-17-13-20-15(12-21-17)11-14-5-3-9-23(10-7-14)18(24)16-6-4-8-22(16)2/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyDMTISQGDSQFDDT-AWEZNQCLSA-N
XLogP2.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 124978300
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012331
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012330
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110112663
(2-methoxy-3-pyridinyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124994351
(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124954356
(3,5-dimethyl-1,2-oxazol-4-yl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124961524
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone
CID 125016444
2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
CID 124977233
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 63250656
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-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002794

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 124952207) is [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone is CNc1cnc(C[C@H]2CCCN(C(=O)c3cccn3C)CC2)cn1.
What is the InChIKey of [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is DMTISQGDSQFDDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O/c1-19-17-13-20-15(12-21-17)11-14-5-3-9-23(10-7-14)18(24)16-6-4-8-22(16)2/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of [(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone?
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 2.34, 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]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 124952207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).