[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C22H21BN4O5 — CID 145205342

IUPAC[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCOc1cnc(-c2c(C)oc3c(C(N)=O)cccc23)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C22H21BN4O5/c1-12-18(15-7-4-8-16(20(24)28)19(15)32-12)22-26-11-17(31-2)21(27-22)25-10-13-5-3-6-14(9-13)23(29)30/h3-9,11,29-30H,10H2,1-2H3,(H2,24,28)(H,25,26,27)
InChIKeyCDJHBYUFCUZJHM-UHFFFAOYSA-N
MW432.25 g/mol
LogP1.60
Rot. Bonds7

About [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205342) has the molecular formula C22H21BN4O5 and a molecular weight of 432.25 g/mol. Its IUPAC name is [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205342
Molecular FormulaC22H21BN4O5
Molecular Weight432.25 g/mol
Exact Mass432.16
IUPAC Name[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCOc1cnc(-c2c(C)oc3c(C(N)=O)cccc23)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C22H21BN4O5/c1-12-18(15-7-4-8-16(20(24)28)19(15)32-12)22-26-11-17(31-2)21(27-22)25-10-13-5-3-6-14(9-13)23(29)30/h3-9,11,29-30H,10H2,1-2H3,(H2,24,28)(H,25,26,27)
InChIKeyCDJHBYUFCUZJHM-UHFFFAOYSA-N
XLogP1.60
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 51.60
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-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205409
[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205198
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239852
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118240712
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
[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-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788
[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205685
[3-[[[2-(7-carbamoyl-2-methyl-1H-indol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205322
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755592
[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 [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205342) is [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid is COc1cnc(-c2c(C)oc3c(C(N)=O)cccc23)nc1NCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is CDJHBYUFCUZJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BN4O5/c1-12-18(15-7-4-8-16(20(24)28)19(15)32-12)22-26-11-17(31-2)21(27-22)25-10-13-5-3-6-14(9-13)23(29)30/h3-9,11,29-30H,10H2,1-2H3,(H2,24,28)(H,25,26,27).
What are the key properties of [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 432.25 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).