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

C18H16BN7O3 — CID 145205785

IUPAC[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
SMILESNC(=O)c1cccc2c(-c3nc(NCc4ccccc4)cc(B(O)O)n3)nnn12
InChIInChI=1S/C18H16BN7O3/c20-17(27)13-8-4-7-12-16(24-25-26(12)13)18-22-14(19(28)29)9-15(23-18)21-10-11-5-2-1-3-6-11/h1-9,28-29H,10H2,(H2,20,27)(H,21,22,23)
InChIKeyHUZXOERRQNQSKX-UHFFFAOYSA-N
MW389.18 g/mol
LogP-0.42
Rot. Bonds6

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

[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid (PubChem CID 145205785) has the molecular formula C18H16BN7O3 and a molecular weight of 389.18 g/mol. Its IUPAC name is [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid.

Molecular Properties

Compound Name[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
PubChem CID145205785
Molecular FormulaC18H16BN7O3
Molecular Weight389.18 g/mol
Exact Mass389.14
IUPAC Name[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
SMILESNC(=O)c1cccc2c(-c3nc(NCc4ccccc4)cc(B(O)O)n3)nnn12
InChIInChI=1S/C18H16BN7O3/c20-17(27)13-8-4-7-12-16(24-25-26(12)13)18-22-14(19(28)29)9-15(23-18)21-10-11-5-2-1-3-6-11/h1-9,28-29H,10H2,(H2,20,27)(H,21,22,23)
InChIKeyHUZXOERRQNQSKX-UHFFFAOYSA-N
XLogP-0.42
TPSA151.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205664
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]triazolo[1,5-a]pyridine-7-carboxamide
CID 118239817
[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
CID 145205668
[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
[6-(benzylamino)-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205512
[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205492
[2-[4-(aminomethyl)-2-methylindol-1-yl]-6-(benzylamino)pyrimidin-4-yl]boronic acid
CID 145205496
[1-[4-(benzylamino)-6-carbamoylpyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205742
3-[4-(benzylamino)-6-methylpyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
CID 118141412
[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
1-[4-(benzylamino)-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-5-carboxamide
CID 122685428
[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205828

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid?
The IUPAC name of [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid (CID 145205785) is [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid.
What is the SMILES notation for [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid?
The canonical SMILES for [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid is NC(=O)c1cccc2c(-c3nc(NCc4ccccc4)cc(B(O)O)n3)nnn12.
What is the InChIKey of [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid?
The InChIKey is HUZXOERRQNQSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN7O3/c20-17(27)13-8-4-7-12-16(24-25-26(12)13)18-22-14(19(28)29)9-15(23-18)21-10-11-5-2-1-3-6-11/h1-9,28-29H,10H2,(H2,20,27)(H,21,22,23).
What are the key properties of [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid?
[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid has a molecular weight of 389.18 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid is sourced from PubChem (CID 145205785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).