tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C22H29BrN4O3 — CID 76714102

IUPACtert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cc2nc(Br)cnc2NCC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H29BrN4O3/c1-22(2,3)30-21(28)27-11-5-6-16(27)13-24-20-18(26-19(23)14-25-20)12-15-7-9-17(29-4)10-8-15/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,24,25)
InChIKeyUAGBYCNVEGVEJF-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.65
Rot. Bonds6

About tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 76714102) has the molecular formula C22H29BrN4O3 and a molecular weight of 477.40 g/mol. Its IUPAC name is tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID76714102
Molecular FormulaC22H29BrN4O3
Molecular Weight477.40 g/mol
Exact Mass476.14
IUPAC Nametert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cc2nc(Br)cnc2NCC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H29BrN4O3/c1-22(2,3)30-21(28)27-11-5-6-16(27)13-24-20-18(26-19(23)14-25-20)12-15-7-9-17(29-4)10-8-15/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,24,25)
InChIKeyUAGBYCNVEGVEJF-UHFFFAOYSA-N
XLogP4.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247499
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine
CID 141304935
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58247485
6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487970
tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67168680
tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118623733
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118623300
tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714062
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 76714102) is tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is COc1ccc(Cc2nc(Br)cnc2NCC2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UAGBYCNVEGVEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O3/c1-22(2,3)30-21(28)27-11-5-6-16(27)13-24-20-18(26-19(23)14-25-20)12-15-7-9-17(29-4)10-8-15/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 477.40 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76714102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).