[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C20H19BN6O3 — CID 145205828

IUPAC[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cnc(-c2ncn3c(C(N)=O)cccc23)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C20H19BN6O3/c1-12-9-23-20(17-15-6-3-7-16(18(22)28)27(15)11-25-17)26-19(12)24-10-13-4-2-5-14(8-13)21(29)30/h2-9,11,29-30H,10H2,1H3,(H2,22,28)(H,23,24,26)
InChIKeyLSLQUOSFJOFZAQ-UHFFFAOYSA-N
MW402.22 g/mol
LogP0.49
Rot. Bonds6

About [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205828) has the molecular formula C20H19BN6O3 and a molecular weight of 402.22 g/mol. Its IUPAC name is [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205828
Molecular FormulaC20H19BN6O3
Molecular Weight402.22 g/mol
Exact Mass402.16
IUPAC Name[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cnc(-c2ncn3c(C(N)=O)cccc23)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C20H19BN6O3/c1-12-9-23-20(17-15-6-3-7-16(18(22)28)27(15)11-25-17)26-19(12)24-10-13-4-2-5-14(8-13)21(29)30/h2-9,11,29-30H,10H2,1H3,(H2,22,28)(H,23,24,26)
InChIKeyLSLQUOSFJOFZAQ-UHFFFAOYSA-N
XLogP0.49
TPSA138.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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-[[[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
1-[4-(benzylamino)-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-5-carboxamide
CID 122685428
[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-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788
[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205774
[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-(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-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755592
[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205664
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755500

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205828) is [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1cnc(-c2ncn3c(C(N)=O)cccc23)nc1NCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is LSLQUOSFJOFZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN6O3/c1-12-9-23-20(17-15-6-3-7-16(18(22)28)27(15)11-25-17)26-19(12)24-10-13-4-2-5-14(8-13)21(29)30/h2-9,11,29-30H,10H2,1H3,(H2,22,28)(H,23,24,26).
What are the key properties of [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 402.22 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).