[3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid

C19H18BN7O4 — CID 140755853

IUPAC[3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
SMILESCOc1nc(NCc2cccc(B(O)O)c2)nc(-c2cnn3c(C(N)=O)cccc23)n1
InChIInChI=1S/C19H18BN7O4/c1-31-19-25-17(13-10-23-27-14(13)6-3-7-15(27)16(21)28)24-18(26-19)22-9-11-4-2-5-12(8-11)20(29)30/h2-8,10,29-30H,9H2,1H3,(H2,21,28)(H,22,24,25,26)
InChIKeyUJDAMWLIKWQCMS-UHFFFAOYSA-N
MW419.21 g/mol
LogP-0.41
Rot. Bonds7

About [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid

[3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755853) has the molecular formula C19H18BN7O4 and a molecular weight of 419.21 g/mol. Its IUPAC name is [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755853
Molecular FormulaC19H18BN7O4
Molecular Weight419.21 g/mol
Exact Mass419.15
IUPAC Name[3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
SMILESCOc1nc(NCc2cccc(B(O)O)c2)nc(-c2cnn3c(C(N)=O)cccc23)n1
InChIInChI=1S/C19H18BN7O4/c1-31-19-25-17(13-10-23-27-14(13)6-3-7-15(27)16(21)28)24-18(26-19)22-9-11-4-2-5-12(8-11)20(29)30/h2-8,10,29-30H,9H2,1H3,(H2,21,28)(H,22,24,25,26)
InChIKeyUJDAMWLIKWQCMS-UHFFFAOYSA-N
XLogP-0.41
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205828
[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205664
[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
[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
[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
CID 145205668
[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205743
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
[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-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755856
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205902
[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
CID 145205785
[3-[[[4-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755718

Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [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) is [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid is COc1nc(NCc2cccc(B(O)O)c2)nc(-c2cnn3c(C(N)=O)cccc23)n1.
What is the InChIKey of [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is UJDAMWLIKWQCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BN7O4/c1-31-19-25-17(13-10-23-27-14(13)6-3-7-15(27)16(21)28)24-18(26-19)22-9-11-4-2-5-12(8-11)20(29)30/h2-8,10,29-30H,9H2,1H3,(H2,21,28)(H,22,24,25,26).
What are the key properties of [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid?
[3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 419.21 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).