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

C39H62BBrN6O6 — CID 157213032

IUPAC5-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
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc(N)c2)CC1.CCC.Nc1cncc(Br)c1
InChIInChI=1S/C16H28BNO4.C15H21N3O2.C5H5BrN2.C3H8/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)20-14(19)18-6-4-11(5-7-18)12-8-13(16)10-17-9-12;6-4-1-5(7)3-8-2-4;1-3-2/h8H,9-11H2,1-7H3;4,8-10H,5-7,16H2,1-3H3;1-3H,7H2;3H2,1-2H3
InChIKeyASCISTFITGIDGW-UHFFFAOYSA-N
MW801.68 g/mol
LogP8.72
Rot. Bonds2

About 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

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 (PubChem CID 157213032) has the molecular formula C39H62BBrN6O6 and a molecular weight of 801.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157213032
Molecular FormulaC39H62BBrN6O6
Molecular Weight801.68 g/mol
Exact Mass800.40
IUPAC Name5-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
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc(N)c2)CC1.CCC.Nc1cncc(Br)c1
InChIInChI=1S/C16H28BNO4.C15H21N3O2.C5H5BrN2.C3H8/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)20-14(19)18-6-4-11(5-7-18)12-8-13(16)10-17-9-12;6-4-1-5(7)3-8-2-4;1-3-2/h8H,9-11H2,1-7H3;4,8-10H,5-7,16H2,1-3H3;1-3H,7H2;3H2,1-2H3
InChIKeyASCISTFITGIDGW-UHFFFAOYSA-N
XLogP8.72
TPSA155.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.68
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Tert-butyl 4-[[(5-bromo-3-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 153656052
Tert-butyl 3-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ylamino)piperidine-1-carboxylate
CID 67959896
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-ynyl N-(5-bromo-3-pyridinyl)carbamate
CID 69834575
tert-butyl N-[1-[(5-bromo-3-pyridinyl)amino]-3-phenylpropan-2-yl]carbamate
CID 69916655
Tert-butyl 4-[[(5-bromo-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 89764300
tert-butyl N-[(2S)-1-[(5-bromo-3-pyridinyl)amino]-3-phenylpropan-2-yl]carbamate
CID 140463757
tert-butyl N-benzyl-N-(6-bromo-3-pyridinyl)carbamate
CID 140660401
tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate
CID 142611921
tert-butyl N-(2-bromo-4-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154642204
2-bromopyridin-4-amine;tert-butyl 4-amino-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156566052
3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 157422728
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate;6-methylpyridin-3-amine
CID 157636951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc(N)c2)CC1.CCC.Nc1cncc(Br)c1.
What is the InChIKey of 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?
The InChIKey is ASCISTFITGIDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4.C15H21N3O2.C5H5BrN2.C3H8/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)20-14(19)18-6-4-11(5-7-18)12-8-13(16)10-17-9-12;6-4-1-5(7)3-8-2-4;1-3-2/h8H,9-11H2,1-7H3;4,8-10H,5-7,16H2,1-3H3;1-3H,7H2;3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 801.68 g/mol, XLogP of 8.72, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157213032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).