1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine

C54H54BBrN12O4 — CID 160801995

IUPAC1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine
SMILESCOc1nc2ccccc2cc1-c1ccc2c(c1)C(c1cncc(N3CCC(N)CC3)n1)=NC2.COc1nc2ccccc2cc1B(O)O.NC1CCN(c2cncc(C3=NCc4ccc(Br)cc43)n2)CC1
InChIInChI=1S/C27H26N6O.C17H18BrN5.C10H10BNO3/c1-34-27-22(13-18-4-2-3-5-23(18)32-27)17-6-7-19-14-30-26(21(19)12-17)24-15-29-16-25(31-24)33-10-8-20(28)9-11-33;18-12-2-1-11-8-21-17(14(11)7-12)15-9-20-10-16(22-15)23-5-3-13(19)4-6-23;1-15-10-8(11(13)14)6-7-4-2-3-5-9(7)12-10/h2-7,12-13,15-16,20H,8-11,14,28H2,1H3;1-2,7,9-10,13H,3-6,8,19H2;2-6,13-14H,1H3
InChIKeySDEQDIYLRRUVKV-UHFFFAOYSA-N
MW1025.82 g/mol
LogP6.42
Rot. Bonds8

About 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine

1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine (PubChem CID 160801995) has the molecular formula C54H54BBrN12O4 and a molecular weight of 1025.82 g/mol. Its IUPAC name is 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine
PubChem CID160801995
Molecular FormulaC54H54BBrN12O4
Molecular Weight1025.82 g/mol
Exact Mass1024.37
IUPAC Name1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine
SMILESCOc1nc2ccccc2cc1-c1ccc2c(c1)C(c1cncc(N3CCC(N)CC3)n1)=NC2.COc1nc2ccccc2cc1B(O)O.NC1CCN(c2cncc(C3=NCc4ccc(Br)cc43)n2)CC1
InChIInChI=1S/C27H26N6O.C17H18BrN5.C10H10BNO3/c1-34-27-22(13-18-4-2-3-5-23(18)32-27)17-6-7-19-14-30-26(21(19)12-17)24-15-29-16-25(31-24)33-10-8-20(28)9-11-33;18-12-2-1-11-8-21-17(14(11)7-12)15-9-20-10-16(22-15)23-5-3-13(19)4-6-23;1-15-10-8(11(13)14)6-7-4-2-3-5-9(7)12-10/h2-7,12-13,15-16,20H,8-11,14,28H2,1H3;1-2,7,9-10,13H,3-6,8,19H2;2-6,13-14H,1H3
InChIKeySDEQDIYLRRUVKV-UHFFFAOYSA-N
XLogP6.42
TPSA219.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.82
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine with MolForge

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Related Compounds

1-[6-[6-(2,6-difluorophenyl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-3-amine
CID 157468015
1-[6-[5-(5-ethenyl-2-methoxy-6-methyl-3-pyridinyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
CID 123670336
1-[6-[5-(3-fluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
CID 67959669
(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-amine;hydrochloride
CID 71643054
1-[6-(5-quinoxalin-6-yl-1H-indazol-3-yl)pyrazin-2-yl]piperidin-4-amine
CID 67959936
N-[3-[6-(4-aminopiperidin-1-yl)pyrazin-2-yl]-1H-inden-5-yl]propanamide
CID 159192737
3-[3-[6-(4-aminopiperidin-1-yl)pyrazin-2-yl]-1H-indazol-5-yl]-N,N-diethyl-2-fluorobenzamide
CID 67959634
1-[3-(2-methoxyquinolin-3-yl)imidazo[1,2-a]pyrazin-8-yl]piperidin-4-ol
CID 163313692
5-bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;(2,3-dimethylimidazol-4-yl)boronic acid;5-(2,3-dimethylimidazol-4-yl)-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole
CID 161467121
3-(2-methoxyquinolin-3-yl)pyridin-4-amine
CID 50957760
ethyl 1-[2-(4-bromophenyl)quinolin-4-yl]piperidine-4-carboxylate
CID 143206576
1-[6-[5-(2,4-difluorohexa-2,4-dien-3-yl)-1H-indol-3-yl]pyrazin-2-yl]piperidin-4-amine
CID 123503153

Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine?
The IUPAC name of 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine (CID 160801995) is 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine?
The canonical SMILES for 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine is COc1nc2ccccc2cc1-c1ccc2c(c1)C(c1cncc(N3CCC(N)CC3)n1)=NC2.COc1nc2ccccc2cc1B(O)O.NC1CCN(c2cncc(C3=NCc4ccc(Br)cc43)n2)CC1.
What is the InChIKey of 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine?
The InChIKey is SDEQDIYLRRUVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O.C17H18BrN5.C10H10BNO3/c1-34-27-22(13-18-4-2-3-5-23(18)32-27)17-6-7-19-14-30-26(21(19)12-17)24-15-29-16-25(31-24)33-10-8-20(28)9-11-33;18-12-2-1-11-8-21-17(14(11)7-12)15-9-20-10-16(22-15)23-5-3-13(19)4-6-23;1-15-10-8(11(13)14)6-7-4-2-3-5-9(7)12-10/h2-7,12-13,15-16,20H,8-11,14,28H2,1H3;1-2,7,9-10,13H,3-6,8,19H2;2-6,13-14H,1H3.
What are the key properties of 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine?
1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine has a molecular weight of 1025.82 g/mol, XLogP of 6.42, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-bromo-3H-isoindol-1-yl)pyrazin-2-yl]piperidin-4-amine;(2-methoxyquinolin-3-yl)boronic acid;1-[6-[6-(2-methoxyquinolin-3-yl)-3H-isoindol-1-yl]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 160801995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).