1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C59H76BrCl2N17O5 — CID 162084697

IUPAC1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC.C.CC(C)C(=O)CBr.CC(C)c1cn2ccnc(Cl)c2n1.CC(C)c1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)C3)c2n1.C[C@@H]1CC[C@@H](O)CN1C(=O)c1ccccc1-n1nccn1.Nc1nccnc1Cl
InChIInChI=1S/C24H27N7O2.C15H18N4O2.C9H10ClN3.C5H9BrO.C4H4ClN3.2CH4/c1-16(2)20-15-29-13-12-25-23(22(29)28-20)33-18-9-8-17(3)30(14-18)24(32)19-6-4-5-7-21(19)31-26-10-11-27-31;1-11-6-7-12(20)10-18(11)15(21)13-4-2-3-5-14(13)19-16-8-9-17-19;1-6(2)7-5-13-4-3-11-8(10)9(13)12-7;1-4(2)5(7)3-6;5-3-4(6)8-2-1-7-3;;/h4-7,10-13,15-18H,8-9,14H2,1-3H3;2-5,8-9,11-12,20H,6-7,10H2,1H3;3-6H,1-2H3;4H,3H2,1-2H3;1-2H,(H2,6,8);2*1H4/t17-,18-;11-,12-;;;;;/m11...../s1
InChIKeyZCUONOPNYHHSGJ-RORCMPJLSA-N
MW1254.18 g/mol
LogP10.86
Rot. Bonds10

About 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 162084697) has the molecular formula C59H76BrCl2N17O5 and a molecular weight of 1254.18 g/mol. Its IUPAC name is 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID162084697
Molecular FormulaC59H76BrCl2N17O5
Molecular Weight1254.18 g/mol
Exact Mass1251.48
IUPAC Name1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC.C.CC(C)C(=O)CBr.CC(C)c1cn2ccnc(Cl)c2n1.CC(C)c1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)C3)c2n1.C[C@@H]1CC[C@@H](O)CN1C(=O)c1ccccc1-n1nccn1.Nc1nccnc1Cl
InChIInChI=1S/C24H27N7O2.C15H18N4O2.C9H10ClN3.C5H9BrO.C4H4ClN3.2CH4/c1-16(2)20-15-29-13-12-25-23(22(29)28-20)33-18-9-8-17(3)30(14-18)24(32)19-6-4-5-7-21(19)31-26-10-11-27-31;1-11-6-7-12(20)10-18(11)15(21)13-4-2-3-5-14(13)19-16-8-9-17-19;1-6(2)7-5-13-4-3-11-8(10)9(13)12-7;1-4(2)5(7)3-6;5-3-4(6)8-2-1-7-3;;/h4-7,10-13,15-18H,8-9,14H2,1-3H3;2-5,8-9,11-12,20H,6-7,10H2,1H3;3-6H,1-2H3;4H,3H2,1-2H3;1-2H,(H2,6,8);2*1H4/t17-,18-;11-,12-;;;;;/m11...../s1
InChIKeyZCUONOPNYHHSGJ-RORCMPJLSA-N
XLogP10.86
TPSA260.75 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.18
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

8-bromo-3-fluoroimidazo[1,2-a]pyrazine;8-bromoimidazo[1,2-a]pyrazine;[(2R,5R)-5-(3-fluoroimidazo[1,2-a]pyrazin-8-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 158022957
[(2R)-5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144739519
[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212243
acetyl acetate;8-chloro-3-methylimidazo[1,5-a]pyrazine;(3-chloropyrazin-2-yl)methanamine;N-[(3-chloropyrazin-2-yl)methyl]acetamide;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[(2R,5R)-2-methyl-5-(3-methylimidazo[1,5-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;phosphoryl trichloride
CID 159100756
[(2R,5R)-5-[[3-[(1S)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055212
[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055211
ethane;methyl 4-methyl-2-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144739570
[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidin-1-yl]-(2-propylphenyl)methanone
CID 121439352
methyl 4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 123392683
methyl 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 90241857
ethyl 4-ethoxy-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 122630451
[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055132

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 162084697) is 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C.C.CC(C)C(=O)CBr.CC(C)c1cn2ccnc(Cl)c2n1.CC(C)c1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)C3)c2n1.C[C@@H]1CC[C@@H](O)CN1C(=O)c1ccccc1-n1nccn1.Nc1nccnc1Cl.
What is the InChIKey of 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZCUONOPNYHHSGJ-RORCMPJLSA-N. The full InChI is InChI=1S/C24H27N7O2.C15H18N4O2.C9H10ClN3.C5H9BrO.C4H4ClN3.2CH4/c1-16(2)20-15-29-13-12-25-23(22(29)28-20)33-18-9-8-17(3)30(14-18)24(32)19-6-4-5-7-21(19)31-26-10-11-27-31;1-11-6-7-12(20)10-18(11)15(21)13-4-2-3-5-14(13)19-16-8-9-17-19;1-6(2)7-5-13-4-3-11-8(10)9(13)12-7;1-4(2)5(7)3-6;5-3-4(6)8-2-1-7-3;;/h4-7,10-13,15-18H,8-9,14H2,1-3H3;2-5,8-9,11-12,20H,6-7,10H2,1H3;3-6H,1-2H3;4H,3H2,1-2H3;1-2H,(H2,6,8);2*1H4/t17-,18-;11-,12-;;;;;/m11...../s1.
What are the key properties of 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 1254.18 g/mol, XLogP of 10.86, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbutan-2-one;8-chloro-2-propan-2-ylimidazo[1,2-a]pyrazine;3-chloropyrazin-2-amine;[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 162084697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).