5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid

C38H42BBrN8O8 — CID 161439429

IUPAC5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid
SMILESBrc1cnccc1-c1cncnc1.CC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cncnc2)o1.CC(C)(C)OC(=O)NCc1ccc(B(O)O)o1
InChIInChI=1S/C19H20N4O3.C10H16BNO5.C9H6BrN3/c1-19(2,3)26-18(24)23-10-14-4-5-17(25-14)16-11-20-7-6-15(16)13-8-21-12-22-9-13;1-10(2,3)17-9(13)12-6-7-4-5-8(16-7)11(14)15;10-9-5-11-2-1-8(9)7-3-12-6-13-4-7/h4-9,11-12H,10H2,1-3H3,(H,23,24);4-5,14-15H,6H2,1-3H3,(H,12,13);1-6H
InChIKeyVZBQODQMNUJZOE-UHFFFAOYSA-N
MW829.52 g/mol
LogP6.11
Rot. Bonds8

About 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid

5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid (PubChem CID 161439429) has the molecular formula C38H42BBrN8O8 and a molecular weight of 829.52 g/mol. Its IUPAC name is 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid.

Molecular Properties

Compound Name5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid
PubChem CID161439429
Molecular FormulaC38H42BBrN8O8
Molecular Weight829.52 g/mol
Exact Mass828.24
IUPAC Name5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid
SMILESBrc1cnccc1-c1cncnc1.CC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cncnc2)o1.CC(C)(C)OC(=O)NCc1ccc(B(O)O)o1
InChIInChI=1S/C19H20N4O3.C10H16BNO5.C9H6BrN3/c1-19(2,3)26-18(24)23-10-14-4-5-17(25-14)16-11-20-7-6-15(16)13-8-21-12-22-9-13;1-10(2,3)17-9(13)12-6-7-4-5-8(16-7)11(14)15;10-9-5-11-2-1-8(9)7-3-12-6-13-4-7/h4-9,11-12H,10H2,1-3H3,(H,23,24);4-5,14-15H,6H2,1-3H3,(H,12,13);1-6H
InChIKeyVZBQODQMNUJZOE-UHFFFAOYSA-N
XLogP6.11
TPSA220.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.52
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate
CID 151326575
4-amino-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]pyridine-3-carboxylic acid
CID 155522514
tert-butyl N-[[5-(2-methylphenyl)furan-2-yl]methyl]carbamate
CID 145262667
tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate
CID 151276183
tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
CID 67402228
tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
CID 115714879
tert-butyl N-(2-amino-2-pyrimidin-5-ylethyl)carbamate
CID 76845177
tert-butyl N-[(2R)-2-amino-2-pyrimidin-5-ylethyl]carbamate
CID 99905265
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
tert-butyl N-[[5-[ethyl(methyl)carbamoyl]furan-2-yl]methyl]carbamate
CID 71995203
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid?
The IUPAC name of 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid (CID 161439429) is 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid.
What is the SMILES notation for 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid?
The canonical SMILES for 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid is Brc1cnccc1-c1cncnc1.CC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cncnc2)o1.CC(C)(C)OC(=O)NCc1ccc(B(O)O)o1.
What is the InChIKey of 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid?
The InChIKey is VZBQODQMNUJZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.C10H16BNO5.C9H6BrN3/c1-19(2,3)26-18(24)23-10-14-4-5-17(25-14)16-11-20-7-6-15(16)13-8-21-12-22-9-13;1-10(2,3)17-9(13)12-6-7-4-5-8(16-7)11(14)15;10-9-5-11-2-1-8(9)7-3-12-6-13-4-7/h4-9,11-12H,10H2,1-3H3,(H,23,24);4-5,14-15H,6H2,1-3H3,(H,12,13);1-6H.
What are the key properties of 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid?
5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid has a molecular weight of 829.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-pyridinyl)pyrimidine;tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]furan-2-yl]boronic acid is sourced from PubChem (CID 161439429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).