5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine

C30H38BBrN8O6 — CID 158491485

IUPAC5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine
SMILESCOc1cncc(-c2cnc(N3CCOCC3)cc2N)c1.COc1cncc(B(O)O)c1.Nc1cc(N2CCOCC2)ncc1Br
InChIInChI=1S/C15H18N4O2.C9H12BrN3O.C6H8BNO3/c1-20-12-6-11(8-17-9-12)13-10-18-15(7-14(13)16)19-2-4-21-5-3-19;10-7-6-12-9(5-8(7)11)13-1-3-14-4-2-13;1-11-6-2-5(7(9)10)3-8-4-6/h6-10H,2-5H2,1H3,(H2,16,18);5-6H,1-4H2,(H2,11,12);2-4,9-10H,1H3
InChIKeyHITBYPJYQKRUNL-UHFFFAOYSA-N
MW697.40 g/mol
LogP1.60
Rot. Bonds6

About 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine

5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine (PubChem CID 158491485) has the molecular formula C30H38BBrN8O6 and a molecular weight of 697.40 g/mol. Its IUPAC name is 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine.

Molecular Properties

Compound Name5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine
PubChem CID158491485
Molecular FormulaC30H38BBrN8O6
Molecular Weight697.40 g/mol
Exact Mass696.22
IUPAC Name5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine
SMILESCOc1cncc(-c2cnc(N3CCOCC3)cc2N)c1.COc1cncc(B(O)O)c1.Nc1cc(N2CCOCC2)ncc1Br
InChIInChI=1S/C15H18N4O2.C9H12BrN3O.C6H8BNO3/c1-20-12-6-11(8-17-9-12)13-10-18-15(7-14(13)16)19-2-4-21-5-3-19;10-7-6-12-9(5-8(7)11)13-1-3-14-4-2-13;1-11-6-2-5(7(9)10)3-8-4-6/h6-10H,2-5H2,1H3,(H2,16,18);5-6H,1-4H2,(H2,11,12);2-4,9-10H,1H3
InChIKeyHITBYPJYQKRUNL-UHFFFAOYSA-N
XLogP1.60
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.40
LogP ≤ 51.60
H-Bond Donors ≤ 54
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-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine?
The IUPAC name of 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine (CID 158491485) is 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine.
What is the SMILES notation for 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine?
The canonical SMILES for 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine is COc1cncc(-c2cnc(N3CCOCC3)cc2N)c1.COc1cncc(B(O)O)c1.Nc1cc(N2CCOCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine?
The InChIKey is HITBYPJYQKRUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2.C9H12BrN3O.C6H8BNO3/c1-20-12-6-11(8-17-9-12)13-10-18-15(7-14(13)16)19-2-4-21-5-3-19;10-7-6-12-9(5-8(7)11)13-1-3-14-4-2-13;1-11-6-2-5(7(9)10)3-8-4-6/h6-10H,2-5H2,1H3,(H2,16,18);5-6H,1-4H2,(H2,11,12);2-4,9-10H,1H3.
What are the key properties of 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine?
5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine has a molecular weight of 697.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-morpholin-4-ylpyridin-4-amine;(5-methoxy-3-pyridinyl)boronic acid;5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyridin-4-amine is sourced from PubChem (CID 158491485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).