1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane

C14H22BrN5 — CID 87371172

IUPAC1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2nc(Br)cnc2N2CCCC2)CC1
InChIInChI=1S/C14H22BrN5/c1-18-5-4-8-20(10-9-18)14-13(16-11-12(15)17-14)19-6-2-3-7-19/h11H,2-10H2,1H3
InChIKeyYYZMWQLBOJYSFJ-UHFFFAOYSA-N
MW340.27 g/mol
LogP1.98
Rot. Bonds2

About 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane

1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane (PubChem CID 87371172) has the molecular formula C14H22BrN5 and a molecular weight of 340.27 g/mol. Its IUPAC name is 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane
PubChem CID87371172
Molecular FormulaC14H22BrN5
Molecular Weight340.27 g/mol
Exact Mass339.11
IUPAC Name1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2nc(Br)cnc2N2CCCC2)CC1
InChIInChI=1S/C14H22BrN5/c1-18-5-4-8-20(10-9-18)14-13(16-11-12(15)17-14)19-6-2-3-7-19/h11H,2-10H2,1H3
InChIKeyYYZMWQLBOJYSFJ-UHFFFAOYSA-N
XLogP1.98
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-4-(pyrazin-2-yl)-1,4-diazepane
CID 25263226
Pyrazine, 2-(1-pyrrolidinyl)-
CID 60052430
2-N,2-N,3-N-trimethyl-3-N-[(3S)-3-pyrrolidin-1-ylbutyl]pyrazine-2,3-diamine
CID 164631385
2-Bromo-5-(3,3-difluoro-4-methylpyrrolidin-1-yl)pyrazine;ethane
CID 145049236
2-Bromo-6-(3-fluoropyrrolidin-1-yl)pyrazine
CID 156766269
2-bromo-5-[(3S)-3-fluoropyrrolidin-1-yl]pyrazine
CID 166475134
2-Bromo-6-(3,3-difluoropyrrolidin-1-yl)pyrazine
CID 167713472
2-bromo-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazine
CID 168879168
2-Bromo-5-(3-fluoropyrrolidin-1-yl)pyrazine
CID 169708282
5-bromo-N-[1-(3-fluoropropyl)pyrrolidin-3-yl]pyrazin-2-amine
CID 170020295
5-bromo-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyrazin-2-amine
CID 170020303
2-Bromo-5-(3,3-difluoropyrrolidin-1-yl)pyrazine
CID 126990638

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane (CID 87371172) is 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane is CN1CCCN(c2nc(Br)cnc2N2CCCC2)CC1.
What is the InChIKey of 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane?
The InChIKey is YYZMWQLBOJYSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5/c1-18-5-4-8-20(10-9-18)14-13(16-11-12(15)17-14)19-6-2-3-7-19/h11H,2-10H2,1H3.
What are the key properties of 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane?
1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane has a molecular weight of 340.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 87371172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).