5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine

C42H36BBrN12O2 — CID 161233640

IUPAC5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine
SMILESNc1cncc(Br)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(-c4cncc(N)c4)cn23)n1.[C-]#[N+]c1cccc(-c2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cn23)n1
InChIInChI=1S/C19H19BN4O2.C18H12N6.C5H5BrN2/c1-18(2)19(3,4)26-20(25-18)13-9-10-14-11-22-17(24(14)12-13)15-7-6-8-16(21-5)23-15;1-20-17-4-2-3-16(23-17)18-22-10-15-6-5-12(11-24(15)18)13-7-14(19)9-21-8-13;6-4-1-5(7)3-8-2-4/h6-12H,1-4H3;2-11H,19H2;1-3H,7H2
InChIKeyUZBVPTOQTRYVIF-UHFFFAOYSA-N
MW831.55 g/mol
LogP8.26
Rot. Bonds4

About 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine

5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine (PubChem CID 161233640) has the molecular formula C42H36BBrN12O2 and a molecular weight of 831.55 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine.

Molecular Properties

Compound Name5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine
PubChem CID161233640
Molecular FormulaC42H36BBrN12O2
Molecular Weight831.55 g/mol
Exact Mass830.24
IUPAC Name5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine
SMILESNc1cncc(Br)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(-c4cncc(N)c4)cn23)n1.[C-]#[N+]c1cccc(-c2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cn23)n1
InChIInChI=1S/C19H19BN4O2.C18H12N6.C5H5BrN2/c1-18(2)19(3,4)26-20(25-18)13-9-10-14-11-22-17(24(14)12-13)15-7-6-8-16(21-5)23-15;1-20-17-4-2-3-16(23-17)18-22-10-15-6-5-12(11-24(15)18)13-7-14(19)9-21-8-13;6-4-1-5(7)3-8-2-4/h6-12H,1-4H3;2-11H,19H2;1-3H,7H2
InChIKeyUZBVPTOQTRYVIF-UHFFFAOYSA-N
XLogP8.26
TPSA165.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.55
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine with MolForge

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Related Compounds

5-bromopyridin-3-amine;5-[1-(6-cyclobutyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(6-cyclobutyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158242633
3-(6-bromoimidazo[1,5-a]pyridin-3-yl)aniline
CID 117158425
3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 131375541
2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 123163779
potassium;3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-5-[3-[3-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;3,5-dibromopyridine;hydride;molecular iodine;3-[3-[3-(3-pyridin-3-ylphenyl)-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
CID 159677273
3-(5-bromo-3-pyridinyl)aniline
CID 23298104
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
CID 75486820
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
1-[6-[3-(6-methyl-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]-2-pyridinyl]ethanamine
CID 118663706
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90104338
6-(6-bromopyrazin-2-yl)-1-(6-methyl-2-pyridinyl)indazole;2,6-dibromopyrazine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 160590928
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine?
The IUPAC name of 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine (CID 161233640) is 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine.
What is the SMILES notation for 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine?
The canonical SMILES for 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine is Nc1cncc(Br)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(-c4cncc(N)c4)cn23)n1.[C-]#[N+]c1cccc(-c2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cn23)n1.
What is the InChIKey of 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine?
The InChIKey is UZBVPTOQTRYVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BN4O2.C18H12N6.C5H5BrN2/c1-18(2)19(3,4)26-20(25-18)13-9-10-14-11-22-17(24(14)12-13)15-7-6-8-16(21-5)23-15;1-20-17-4-2-3-16(23-17)18-22-10-15-6-5-12(11-24(15)18)13-7-14(19)9-21-8-13;6-4-1-5(7)3-8-2-4/h6-12H,1-4H3;2-11H,19H2;1-3H,7H2.
What are the key properties of 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine?
5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine has a molecular weight of 831.55 g/mol, XLogP of 8.26, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;5-[3-(6-isocyano-2-pyridinyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(6-isocyano-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine is sourced from PubChem (CID 161233640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).