tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate

C18H28BrN5O2 — CID 91527425

IUPACtert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2nc(Br)cnc2N2CCCC2)CC1
InChIInChI=1S/C18H28BrN5O2/c1-18(2,3)26-17(25)24-10-6-9-23(11-12-24)16-15(20-13-14(19)21-16)22-7-4-5-8-22/h13H,4-12H2,1-3H3
InChIKeyHQUMFEJDMBJZDZ-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 91527425) has the molecular formula C18H28BrN5O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID91527425
Molecular FormulaC18H28BrN5O2
Molecular Weight426.36 g/mol
Exact Mass425.14
IUPAC Nametert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2nc(Br)cnc2N2CCCC2)CC1
InChIInChI=1S/C18H28BrN5O2/c1-18(2,3)26-17(25)24-10-6-9-23(11-12-24)16-15(20-13-14(19)21-16)22-7-4-5-8-22/h13H,4-12H2,1-3H3
InChIKeyHQUMFEJDMBJZDZ-UHFFFAOYSA-N
XLogP3.29
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid
CID 87370649
tert-butyl 4-(5-bromo-3-hydrazinylpyrazin-2-yl)piperazine-1-carboxylate
CID 58447020
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 90774753
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
CID 146251961
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
1-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-4-methyl-1,4-diazepane
CID 87371172
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate (CID 91527425) is tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2nc(Br)cnc2N2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is HQUMFEJDMBJZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN5O2/c1-18(2,3)26-17(25)24-10-6-9-23(11-12-24)16-15(20-13-14(19)21-16)22-7-4-5-8-22/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 426.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91527425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).