tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate

C22H30BrN5O3 — CID 166007545

IUPACtert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(Nc2cc(Br)cn(C)c2=O)nc1
InChIInChI=1S/C22H30BrN5O3/c1-14-11-27(21(30)31-22(3,4)5)12-15(2)28(14)17-7-8-19(24-10-17)25-18-9-16(23)13-26(6)20(18)29/h7-10,13-15H,11-12H2,1-6H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyCMPPQWRUVMSJAX-GJZGRUSLSA-N
MW492.42 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 166007545) has the molecular formula C22H30BrN5O3 and a molecular weight of 492.42 g/mol. Its IUPAC name is tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID166007545
Molecular FormulaC22H30BrN5O3
Molecular Weight492.42 g/mol
Exact Mass491.15
IUPAC Nametert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(Nc2cc(Br)cn(C)c2=O)nc1
InChIInChI=1S/C22H30BrN5O3/c1-14-11-27(21(30)31-22(3,4)5)12-15(2)28(14)17-7-8-19(24-10-17)25-18-9-16(23)13-26(6)20(18)29/h7-10,13-15H,11-12H2,1-6H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyCMPPQWRUVMSJAX-GJZGRUSLSA-N
XLogP4.12
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
CID 86684214
5-bromo-3-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methylpyridin-2-one
CID 58043923
5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
CID 86683713
4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid
CID 67016194
N-[2-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]propan-2-yl]acetamide
CID 59473804
tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 66742401
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
5-bromo-1-methyl-3-[[5-(8-oxospiro[2.5]octan-2-yl)-2-pyridinyl]amino]pyridin-2-one
CID 163782841
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 164540184
tert-butyl (3R)-3-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 66742894

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate (CID 166007545) is tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(Nc2cc(Br)cn(C)c2=O)nc1.
What is the InChIKey of tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is CMPPQWRUVMSJAX-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H30BrN5O3/c1-14-11-27(21(30)31-22(3,4)5)12-15(2)28(14)17-7-8-19(24-10-17)25-18-9-16(23)13-26(6)20(18)29/h7-10,13-15H,11-12H2,1-6H3,(H,24,25)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 492.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166007545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).