[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C19H17BN8O4 — CID 145205664

IUPAC[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1cc(NCc2cccc(B(O)O)c2)nc(-c2nnn3c(C(N)=O)cccc23)n1
InChIInChI=1S/C19H17BN8O4/c21-17(29)12-8-15(23-9-10-3-1-4-11(7-10)20(31)32)25-19(24-12)16-13-5-2-6-14(18(22)30)28(13)27-26-16/h1-8,31-32H,9H2,(H2,21,29)(H2,22,30)(H,23,24,25)
InChIKeyMZIIEXWJGRHSBD-UHFFFAOYSA-N
MW432.21 g/mol
LogP-1.32
Rot. Bonds7

About [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205664) has the molecular formula C19H17BN8O4 and a molecular weight of 432.21 g/mol. Its IUPAC name is [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205664
Molecular FormulaC19H17BN8O4
Molecular Weight432.21 g/mol
Exact Mass432.15
IUPAC Name[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1cc(NCc2cccc(B(O)O)c2)nc(-c2nnn3c(C(N)=O)cccc23)n1
InChIInChI=1S/C19H17BN8O4/c21-17(29)12-8-15(23-9-10-3-1-4-11(7-10)20(31)32)25-19(24-12)16-13-5-2-6-14(18(22)30)28(13)27-26-16/h1-8,31-32H,9H2,(H2,21,29)(H2,22,30)(H,23,24,25)
InChIKeyMZIIEXWJGRHSBD-UHFFFAOYSA-N
XLogP-1.32
TPSA194.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.21
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
CID 145205785
[3-[[[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205197
[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
CID 145205668
[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205083
[3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755853
[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205828
[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206167
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]triazolo[1,5-a]pyridine-7-carboxamide
CID 118239817
[3-[[[2-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206207
[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205742
[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205628
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205562

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205664) is [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is NC(=O)c1cc(NCc2cccc(B(O)O)c2)nc(-c2nnn3c(C(N)=O)cccc23)n1.
What is the InChIKey of [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is MZIIEXWJGRHSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN8O4/c21-17(29)12-8-15(23-9-10-3-1-4-11(7-10)20(31)32)25-19(24-12)16-13-5-2-6-14(18(22)30)28(13)27-26-16/h1-8,31-32H,9H2,(H2,21,29)(H2,22,30)(H,23,24,25).
What are the key properties of [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 432.21 g/mol, XLogP of -1.32, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).