tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate

C22H32BrN5O3 — CID 138649848

IUPACtert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(NC3=CC(Br)=CN(C)C3O)nc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32BrN5O3/c1-14-12-28(21(30)31-22(3,4)5)15(2)11-27(14)17-7-8-19(24-10-17)25-18-9-16(23)13-26(6)20(18)29/h7-10,13-15,20,29H,11-12H2,1-6H3,(H,24,25)/t14-,15+,20?/m0/s1
InChIKeyHEJUNRXGOKECSA-VKWYCSODSA-N
MW494.43 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 138649848) has the molecular formula C22H32BrN5O3 and a molecular weight of 494.43 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID138649848
Molecular FormulaC22H32BrN5O3
Molecular Weight494.43 g/mol
Exact Mass493.17
IUPAC Nametert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(NC3=CC(Br)=CN(C)C3O)nc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32BrN5O3/c1-14-12-28(21(30)31-22(3,4)5)15(2)11-27(14)17-7-8-19(24-10-17)25-18-9-16(23)13-26(6)20(18)29/h7-10,13-15,20,29H,11-12H2,1-6H3,(H,24,25)/t14-,15+,20?/m0/s1
InChIKeyHEJUNRXGOKECSA-VKWYCSODSA-N
XLogP3.71
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-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-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-2-ol
CID 129063563
5-bromo-1-methyl-3-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-2-ol
CID 129021746
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663316
tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663318
tert-butyl (3S,5S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166007545
tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate
CID 156663186
tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 139945179

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate (CID 138649848) is tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(NC3=CC(Br)=CN(C)C3O)nc2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is HEJUNRXGOKECSA-VKWYCSODSA-N. The full InChI is InChI=1S/C22H32BrN5O3/c1-14-12-28(21(30)31-22(3,4)5)15(2)11-27(14)17-7-8-19(24-10-17)25-18-9-16(23)13-26(6)20(18)29/h7-10,13-15,20,29H,11-12H2,1-6H3,(H,24,25)/t14-,15+,20?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[6-[(5-bromo-2-hydroxy-1-methyl-2H-pyridin-3-yl)amino]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 138649848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).