5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid

C39H57BBrN9O5 — CID 161228730

IUPAC5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid
SMILESCN(C)CCc1nc(N)ccc1-c1ccoc1.CN(C)CCc1nc(N)ccc1Br.CN(C)CCc1nc(N)ccc1C1CCOC1.OB(O)c1ccoc1
InChIInChI=1S/C13H21N3O.C13H17N3O.C9H14BrN3.C4H5BO3/c2*1-16(2)7-5-12-11(3-4-13(14)15-12)10-6-8-17-9-10;1-13(2)6-5-8-7(10)3-4-9(11)12-8;6-5(7)4-1-2-8-3-4/h3-4,10H,5-9H2,1-2H3,(H2,14,15);3-4,6,8-9H,5,7H2,1-2H3,(H2,14,15);3-4H,5-6H2,1-2H3,(H2,11,12);1-3,6-7H
InChIKeyUYLWAVBZGXMEFZ-UHFFFAOYSA-N
MW822.66 g/mol
LogP3.79
Rot. Bonds12

About 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid

5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid (PubChem CID 161228730) has the molecular formula C39H57BBrN9O5 and a molecular weight of 822.66 g/mol. Its IUPAC name is 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid.

Molecular Properties

Compound Name5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid
PubChem CID161228730
Molecular FormulaC39H57BBrN9O5
Molecular Weight822.66 g/mol
Exact Mass821.38
IUPAC Name5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid
SMILESCN(C)CCc1nc(N)ccc1-c1ccoc1.CN(C)CCc1nc(N)ccc1Br.CN(C)CCc1nc(N)ccc1C1CCOC1.OB(O)c1ccoc1
InChIInChI=1S/C13H21N3O.C13H17N3O.C9H14BrN3.C4H5BO3/c2*1-16(2)7-5-12-11(3-4-13(14)15-12)10-6-8-17-9-10;1-13(2)6-5-8-7(10)3-4-9(11)12-8;6-5(7)4-1-2-8-3-4/h3-4,10H,5-9H2,1-2H3,(H2,14,15);3-4,6,8-9H,5,7H2,1-2H3,(H2,14,15);3-4H,5-6H2,1-2H3,(H2,11,12);1-3,6-7H
InChIKeyUYLWAVBZGXMEFZ-UHFFFAOYSA-N
XLogP3.79
TPSA202.42 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.66
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid?
The IUPAC name of 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid (CID 161228730) is 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid.
What is the SMILES notation for 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid?
The canonical SMILES for 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid is CN(C)CCc1nc(N)ccc1-c1ccoc1.CN(C)CCc1nc(N)ccc1Br.CN(C)CCc1nc(N)ccc1C1CCOC1.OB(O)c1ccoc1.
What is the InChIKey of 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid?
The InChIKey is UYLWAVBZGXMEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.C13H17N3O.C9H14BrN3.C4H5BO3/c2*1-16(2)7-5-12-11(3-4-13(14)15-12)10-6-8-17-9-10;1-13(2)6-5-8-7(10)3-4-9(11)12-8;6-5(7)4-1-2-8-3-4/h3-4,10H,5-9H2,1-2H3,(H2,14,15);3-4,6,8-9H,5,7H2,1-2H3,(H2,14,15);3-4H,5-6H2,1-2H3,(H2,11,12);1-3,6-7H.
What are the key properties of 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid?
5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid has a molecular weight of 822.66 g/mol, XLogP of 3.79, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[2-(dimethylamino)ethyl]pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(furan-3-yl)pyridin-2-amine;6-[2-(dimethylamino)ethyl]-5-(oxolan-3-yl)pyridin-2-amine;furan-3-ylboronic acid is sourced from PubChem (CID 161228730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).