3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C36H52BBr2IN6O6 — CID 167639154

IUPAC3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(Br)c2)CC1.Nc1ncc(I)cc1Br
InChIInChI=1S/C16H28BNO4.C15H20BrN3O2.C5H4BrIN2/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;6-4-1-3(7)2-9-5(4)8/h8H,9-11H2,1-7H3;4,8-9H,5-7H2,1-3H3,(H2,17,18);1-2H,(H2,8,9)
InChIKeyOXKNPWOHBXPHGI-UHFFFAOYSA-N
MW962.37 g/mol
LogP8.67
Rot. Bonds2

About 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167639154) has the molecular formula C36H52BBr2IN6O6 and a molecular weight of 962.37 g/mol. Its IUPAC name is 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167639154
Molecular FormulaC36H52BBr2IN6O6
Molecular Weight962.37 g/mol
Exact Mass960.15
IUPAC Name3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(Br)c2)CC1.Nc1ncc(I)cc1Br
InChIInChI=1S/C16H28BNO4.C15H20BrN3O2.C5H4BrIN2/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;6-4-1-3(7)2-9-5(4)8/h8H,9-11H2,1-7H3;4,8-9H,5-7H2,1-3H3,(H2,17,18);1-2H,(H2,8,9)
InChIKeyOXKNPWOHBXPHGI-UHFFFAOYSA-N
XLogP8.67
TPSA155.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.37
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 68814287
tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89880798
Tert-butyl 4-(6-amino-5-bromopyridin-3-yl)piperidine-1-carboxylate
CID 118045481
Tert-butyl 3-(6-amino-5-bromopyridin-3-yl)pyrrolidine-1-carboxylate
CID 118045605
Tert-butyl 4-(6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)piperidine-1-carboxylate
CID 123183176
Tert-butyl 6-(6-amino-5-bromo-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123928059
Tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 138487964
Tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)piperidine-1-carboxylate
CID 141444415
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
5-bromo-3-methylpyridin-2-amine;tert-butyl N-[(E)-5-(6-amino-5-methyl-3-pyridinyl)pent-4-en-2-yl]-N-methylcarbamate
CID 157053539
5-bromopyridin-3-amine;tert-butyl 4-(5-amino-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;propane
CID 157213032
tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-(5-bromo-2-pyridinyl)-N-methylcarbamate;tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 157565683

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167639154) is 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(Br)c2)CC1.Nc1ncc(I)cc1Br.
What is the InChIKey of 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OXKNPWOHBXPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4.C15H20BrN3O2.C5H4BrIN2/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;6-4-1-3(7)2-9-5(4)8/h8H,9-11H2,1-7H3;4,8-9H,5-7H2,1-3H3,(H2,17,18);1-2H,(H2,8,9).
What are the key properties of 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 962.37 g/mol, XLogP of 8.67, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167639154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).