5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate

C31H52B2Br3N5O5 — CID 159413198

IUPAC5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate
SMILESBrc1ccc(Br)nc1.CC(C)OB(OC(C)C)OC(C)C.CCC.CN(C)c1ccc(B(O)O)cn1.CN(C)c1ccc(Br)cn1
InChIInChI=1S/C9H21BO3.C7H11BN2O2.C7H9BrN2.C5H3Br2N.C3H8/c1-7(2)11-10(12-8(3)4)13-9(5)6;1-10(2)7-4-3-6(5-9-7)8(11)12;1-10(2)7-4-3-6(8)5-9-7;6-4-1-2-5(7)8-3-4;1-3-2/h7-9H,1-6H3;3-5,11-12H,1-2H3;3-5H,1-2H3;1-3H;3H2,1-2H3
InChIKeyLOVJYEWJBPYOOL-UHFFFAOYSA-N
MW836.12 g/mol
LogP7.01
Rot. Bonds9

About 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate

5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate (PubChem CID 159413198) has the molecular formula C31H52B2Br3N5O5 and a molecular weight of 836.12 g/mol. Its IUPAC name is 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate.

Molecular Properties

Compound Name5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate
PubChem CID159413198
Molecular FormulaC31H52B2Br3N5O5
Molecular Weight836.12 g/mol
Exact Mass833.17
IUPAC Name5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate
SMILESBrc1ccc(Br)nc1.CC(C)OB(OC(C)C)OC(C)C.CCC.CN(C)c1ccc(B(O)O)cn1.CN(C)c1ccc(Br)cn1
InChIInChI=1S/C9H21BO3.C7H11BN2O2.C7H9BrN2.C5H3Br2N.C3H8/c1-7(2)11-10(12-8(3)4)13-9(5)6;1-10(2)7-4-3-6(5-9-7)8(11)12;1-10(2)7-4-3-6(8)5-9-7;6-4-1-2-5(7)8-3-4;1-3-2/h7-9H,1-6H3;3-5,11-12H,1-2H3;3-5H,1-2H3;1-3H;3H2,1-2H3
InChIKeyLOVJYEWJBPYOOL-UHFFFAOYSA-N
XLogP7.01
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.12
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(5-Bromo-2-pyridinyl)piperidin-4-ol;[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-trimethylsilane
CID 67871907
4-(5-Bromo-2-pyridinyl)morpholine;2,5-dibromopyridine
CID 87886252
(2R)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2R)-2-methylmorpholine
CID 157142488
(2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine
CID 157142489
5-bromo-N-methylpyridin-2-amine;2,5-dibromopyridine;ethanol;methanamine;N-methyl-5-tributylstannylpyridin-2-amine;tributyl(chloro)stannane
CID 158693998
1-(5-Bromo-2-pyridinyl)piperidin-4-ol;2,5-dibromopyridine;piperidin-4-ol
CID 158714739
2-[(5-Bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol
CID 158817867
1-(5-Bromo-2-pyridinyl)-4-ethylpiperazine;2,5-dibromopyridine
CID 159175281
1-(3-Bromo-2-pyridinyl)-4-methylpiperazine;2,3-dibromopyridine
CID 159353528
1-(5-Bromo-2-pyridinyl)piperidin-4-ol;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-ol
CID 159465360
1-(5-bromo-2-pyridinyl)-N,N-dimethylpiperidin-4-amine;2,5-dibromopyridine;N,N-dimethylcyclohexanamine
CID 159506452
5-bromo-N-propan-2-ylpyridin-2-amine;5-bromopyridin-2-amine;dichloromethane;oxolane;[6-(propan-2-ylamino)-3-pyridinyl]boronic acid
CID 160039419

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate?
The IUPAC name of 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate (CID 159413198) is 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate.
What is the SMILES notation for 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate?
The canonical SMILES for 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate is Brc1ccc(Br)nc1.CC(C)OB(OC(C)C)OC(C)C.CCC.CN(C)c1ccc(B(O)O)cn1.CN(C)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate?
The InChIKey is LOVJYEWJBPYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21BO3.C7H11BN2O2.C7H9BrN2.C5H3Br2N.C3H8/c1-7(2)11-10(12-8(3)4)13-9(5)6;1-10(2)7-4-3-6(5-9-7)8(11)12;1-10(2)7-4-3-6(8)5-9-7;6-4-1-2-5(7)8-3-4;1-3-2/h7-9H,1-6H3;3-5,11-12H,1-2H3;3-5H,1-2H3;1-3H;3H2,1-2H3.
What are the key properties of 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate?
5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate has a molecular weight of 836.12 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-dimethylpyridin-2-amine;2,5-dibromopyridine;[6-(dimethylamino)-3-pyridinyl]boronic acid;propane;tripropan-2-yl borate is sourced from PubChem (CID 159413198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).