[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C22H23BN6O4 — CID 145205890

IUPAC[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(C)c(C)c(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C22H23BN6O4/c1-12-13(2)26-21(28-20(12)25-11-14-6-4-7-15(10-14)23(31)32)29-17-9-5-8-16(19(24)30)18(17)27-22(29)33-3/h4-10,31-32H,11H2,1-3H3,(H2,24,30)(H,25,26,28)
InChIKeyZCTIXRRDSQOIDG-UHFFFAOYSA-N
MW446.28 g/mol
LogP0.83
Rot. Bonds7

About [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205890) has the molecular formula C22H23BN6O4 and a molecular weight of 446.28 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205890
Molecular FormulaC22H23BN6O4
Molecular Weight446.28 g/mol
Exact Mass446.19
IUPAC Name[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(C)c(C)c(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C22H23BN6O4/c1-12-13(2)26-21(28-20(12)25-11-14-6-4-7-15(10-14)23(31)32)29-17-9-5-8-16(19(24)30)18(17)27-22(29)33-3/h4-10,31-32H,11H2,1-3H3,(H2,24,30)(H,25,26,28)
InChIKeyZCTIXRRDSQOIDG-UHFFFAOYSA-N
XLogP0.83
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 50.83
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-[[[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
1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141118
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118240600
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685265
1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141224
1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141117
[3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755723
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118239917
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788
1-[4-(benzylamino)-6,7-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685445
1-[4-(benzylamino)-6,7,8,9-tetrahydro-[1,2,4]triazino[6,1-b][1,3]oxazepin-10-ium-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 175062219
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205890) is [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid is COc1nc2c(C(N)=O)cccc2n1-c1nc(C)c(C)c(NCc2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is ZCTIXRRDSQOIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN6O4/c1-12-13(2)26-21(28-20(12)25-11-14-6-4-7-15(10-14)23(31)32)29-17-9-5-8-16(19(24)30)18(17)27-22(29)33-3/h4-10,31-32H,11H2,1-3H3,(H2,24,30)(H,25,26,28).
What are the key properties of [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 446.28 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).