5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate

C47H55Br3N16O5 — CID 157401154

IUPAC5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1CBr.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.C[C@@H]1[C@H](N2Cc3cc(Br)ccc3C2=O)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1
InChIInChI=1S/C23H25BrN8O2.C15H22N8O.C9H8Br2O2/c1-13-18(32-11-14-8-15(24)5-6-17(14)23(32)34)4-3-7-31(13)19-10-26-20(21(25)33)22(29-19)28-16-9-27-30(2)12-16;1-9-11(16)4-3-5-23(9)12-7-18-13(14(17)24)15(21-12)20-10-6-19-22(2)8-10;1-13-9(12)8-3-2-7(11)4-6(8)5-10/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3,(H2,25,33)(H,28,29);6-9,11H,3-5,16H2,1-2H3,(H2,17,24)(H,20,21);2-4H,5H2,1H3/t13-,18-;9-,11-;/m11./s1
InChIKeyBNEHABWGJHZNHK-WSAOXNFSSA-N
MW1163.78 g/mol
LogP6.33
Rot. Bonds11

About 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate

5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate (PubChem CID 157401154) has the molecular formula C47H55Br3N16O5 and a molecular weight of 1163.78 g/mol. Its IUPAC name is 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate.

Molecular Properties

Compound Name5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate
PubChem CID157401154
Molecular FormulaC47H55Br3N16O5
Molecular Weight1163.78 g/mol
Exact Mass1160.21
IUPAC Name5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1CBr.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.C[C@@H]1[C@H](N2Cc3cc(Br)ccc3C2=O)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1
InChIInChI=1S/C23H25BrN8O2.C15H22N8O.C9H8Br2O2/c1-13-18(32-11-14-8-15(24)5-6-17(14)23(32)34)4-3-7-31(13)19-10-26-20(21(25)33)22(29-19)28-16-9-27-30(2)12-16;1-9-11(16)4-3-5-23(9)12-7-18-13(14(17)24)15(21-12)20-10-6-19-22(2)8-10;1-13-9(12)8-3-2-7(11)4-6(8)5-10/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3,(H2,25,33)(H,28,29);6-9,11H,3-5,16H2,1-2H3,(H2,17,24)(H,20,21);2-4H,5H2,1H3/t13-,18-;9-,11-;/m11./s1
InChIKeyBNEHABWGJHZNHK-WSAOXNFSSA-N
XLogP6.33
TPSA276.55 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.78
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate with MolForge

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Related Compounds

5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;cyclopropylboronic acid;5-[(2R,3R)-3-[(4-cyclopropyl-2-methylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;4-cyclopropyl-2-(trifluoromethyl)benzoic acid;methyl 4-bromo-2-(trifluoromethyl)benzoate;methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate
CID 160992481
5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 124109917
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;bis(1-(4-bromophenyl)cyclopropan-1-ol);tris(tert-butyl(dimethyl)silane);4-(1-hydroxycyclopropyl)benzoic acid;bis(5-[(2R,3R)-3-[[4-(1-hydroxycyclopropyl)benzoyl]amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide)
CID 158070487
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonitrile;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonitrile;cyclopropylboronic acid;5-[(2R,3R)-3-(6-cyclopropyl-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonitrile;5-[(2R,3R)-3-(6-cyclopropyl-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate
CID 159333717
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;[1-(4-bromophenyl)cyclopropyl]methanol;4-[1-(hydroxymethyl)cyclopropyl]benzoic acid;5-[(2R,3R)-3-[[4-[1-(hydroxymethyl)cyclopropyl]benzoyl]amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 159844049
Methyl 4-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate;methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
CID 161404744
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;2-(4-bromophenyl)propane-1,2-diol;4-(1,2-dihydroxypropan-2-yl)benzoic acid;5-[(2R,3R)-3-[[4-(1,2-dihydroxypropan-2-yl)benzoyl]amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 161924424

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate?
The IUPAC name of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate (CID 157401154) is 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate.
What is the SMILES notation for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate?
The canonical SMILES for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate is COC(=O)c1ccc(Br)cc1CBr.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.C[C@@H]1[C@H](N2Cc3cc(Br)ccc3C2=O)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.
What is the InChIKey of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate?
The InChIKey is BNEHABWGJHZNHK-WSAOXNFSSA-N. The full InChI is InChI=1S/C23H25BrN8O2.C15H22N8O.C9H8Br2O2/c1-13-18(32-11-14-8-15(24)5-6-17(14)23(32)34)4-3-7-31(13)19-10-26-20(21(25)33)22(29-19)28-16-9-27-30(2)12-16;1-9-11(16)4-3-5-23(9)12-7-18-13(14(17)24)15(21-12)20-10-6-19-22(2)8-10;1-13-9(12)8-3-2-7(11)4-6(8)5-10/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3,(H2,25,33)(H,28,29);6-9,11H,3-5,16H2,1-2H3,(H2,17,24)(H,20,21);2-4H,5H2,1H3/t13-,18-;9-,11-;/m11./s1.
What are the key properties of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate?
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate has a molecular weight of 1163.78 g/mol, XLogP of 6.33, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;5-[(2R,3R)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide;methyl 4-bromo-2-(bromomethyl)benzoate is sourced from PubChem (CID 157401154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).