3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C24H36BBrN6O4 — CID 157180624

IUPAC3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2cc(N3CCOCC3)cnc2N)OC1(C)C.Nc1ncc(N2CCOCC2)cc1Br
InChIInChI=1S/C15H24BN3O3.C9H12BrN3O/c1-14(2)15(3,4)22-16(21-14)12-9-11(10-18-13(12)17)19-5-7-20-8-6-19;10-8-5-7(6-12-9(8)11)13-1-3-14-4-2-13/h9-10H,5-8H2,1-4H3,(H2,17,18);5-6H,1-4H2,(H2,11,12)
InChIKeyAONKIYWRNALGFJ-UHFFFAOYSA-N
MW563.31 g/mol
LogP2.06
Rot. Bonds3

About 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 157180624) has the molecular formula C24H36BBrN6O4 and a molecular weight of 563.31 g/mol. Its IUPAC name is 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID157180624
Molecular FormulaC24H36BBrN6O4
Molecular Weight563.31 g/mol
Exact Mass562.21
IUPAC Name3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2cc(N3CCOCC3)cnc2N)OC1(C)C.Nc1ncc(N2CCOCC2)cc1Br
InChIInChI=1S/C15H24BN3O3.C9H12BrN3O/c1-14(2)15(3,4)22-16(21-14)12-9-11(10-18-13(12)17)19-5-7-20-8-6-19;10-8-5-7(6-12-9(8)11)13-1-3-14-4-2-13/h9-10H,5-8H2,1-4H3,(H2,17,18);5-6H,1-4H2,(H2,11,12)
InChIKeyAONKIYWRNALGFJ-UHFFFAOYSA-N
XLogP2.06
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 157180624) is 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2cc(N3CCOCC3)cnc2N)OC1(C)C.Nc1ncc(N2CCOCC2)cc1Br.
What is the InChIKey of 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is AONKIYWRNALGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BN3O3.C9H12BrN3O/c1-14(2)15(3,4)22-16(21-14)12-9-11(10-18-13(12)17)19-5-7-20-8-6-19;10-8-5-7(6-12-9(8)11)13-1-3-14-4-2-13/h9-10H,5-8H2,1-4H3,(H2,17,18);5-6H,1-4H2,(H2,11,12).
What are the key properties of 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 563.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-morpholin-4-ylpyridin-2-amine;5-morpholin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 157180624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).