tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate

C14H18BrN5O2 — CID 76804833

IUPACtert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ncc(Br)nc2[nH]1
InChIInChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)20-6-4-5-8(20)10-18-11-12(19-10)17-9(15)7-16-11/h7-8H,4-6H2,1-3H3,(H,16,17,18,19)
InChIKeyCKKVYSYECDHUGU-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 76804833) has the molecular formula C14H18BrN5O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
PubChem CID76804833
Molecular FormulaC14H18BrN5O2
Molecular Weight368.24 g/mol
Exact Mass367.06
IUPAC Nametert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ncc(Br)nc2[nH]1
InChIInChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)20-6-4-5-8(20)10-18-11-12(19-10)17-9(15)7-16-11/h7-8H,4-6H2,1-3H3,(H,16,17,18,19)
InChIKeyCKKVYSYECDHUGU-UHFFFAOYSA-N
XLogP3.19
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 95387216
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CID 118508572
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tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427078
tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
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tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate (CID 76804833) is tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ncc(Br)nc2[nH]1.
What is the InChIKey of tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is CKKVYSYECDHUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)20-6-4-5-8(20)10-18-11-12(19-10)17-9(15)7-16-11/h7-8H,4-6H2,1-3H3,(H,16,17,18,19).
What are the key properties of tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 368.24 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 76804833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).