[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C21H20BN7O4 — CID 145205774

IUPAC[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1nc2c(C(N)=O)cccn2c1-c1ncc(C(N)=O)c(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C21H20BN7O4/c1-11-16(29-7-3-6-14(17(23)30)21(29)27-11)20-26-10-15(18(24)31)19(28-20)25-9-12-4-2-5-13(8-12)22(32)33/h2-8,10,32-33H,9H2,1H3,(H2,23,30)(H2,24,31)(H,25,26,28)
InChIKeyBOSKFZXSWFJOKD-UHFFFAOYSA-N
MW445.25 g/mol
LogP-0.41
Rot. Bonds7

About [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205774) has the molecular formula C21H20BN7O4 and a molecular weight of 445.25 g/mol. Its IUPAC name is [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205774
Molecular FormulaC21H20BN7O4
Molecular Weight445.25 g/mol
Exact Mass445.17
IUPAC Name[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1nc2c(C(N)=O)cccn2c1-c1ncc(C(N)=O)c(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C21H20BN7O4/c1-11-16(29-7-3-6-14(17(23)30)21(29)27-11)20-26-10-15(18(24)31)19(28-20)25-9-12-4-2-5-13(8-12)22(32)33/h2-8,10,32-33H,9H2,1H3,(H2,23,30)(H2,24,31)(H,25,26,28)
InChIKeyBOSKFZXSWFJOKD-UHFFFAOYSA-N
XLogP-0.41
TPSA181.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 154501633
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755592
3-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 118240215
[4-(benzylamino)-2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-5-yl]boronic acid
CID 145205215
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205117
3-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 118240806
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205562
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205158
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755500
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206080
[3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206208

Frequently Asked Questions

What is the IUPAC name of [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205774) is [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1nc2c(C(N)=O)cccn2c1-c1ncc(C(N)=O)c(NCc2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is BOSKFZXSWFJOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN7O4/c1-11-16(29-7-3-6-14(17(23)30)21(29)27-11)20-26-10-15(18(24)31)19(28-20)25-9-12-4-2-5-13(8-12)22(32)33/h2-8,10,32-33H,9H2,1H3,(H2,23,30)(H2,24,31)(H,25,26,28).
What are the key properties of [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 445.25 g/mol, XLogP of -0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).