[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid

C23H23BN6O3 — CID 59569543

IUPAC[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4occc4c3)n2)CC1
InChIInChI=1S/C23H23BN6O3/c1-24(32)30-11-9-29(10-12-30)20-5-7-25-15-19(20)28-23(31)18-4-8-26-22(27-18)17-2-3-21-16(14-17)6-13-33-21/h2-8,13-15,32H,9-12H2,1H3,(H,28,31)
InChIKeyDUIIALRGUPPIGE-UHFFFAOYSA-N
MW442.29 g/mol
LogP2.77
Rot. Bonds5

About [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid

[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid (PubChem CID 59569543) has the molecular formula C23H23BN6O3 and a molecular weight of 442.29 g/mol. Its IUPAC name is [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
PubChem CID59569543
Molecular FormulaC23H23BN6O3
Molecular Weight442.29 g/mol
Exact Mass442.19
IUPAC Name[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4occc4c3)n2)CC1
InChIInChI=1S/C23H23BN6O3/c1-24(32)30-11-9-29(10-12-30)20-5-7-25-15-19(20)28-23(31)18-4-8-26-22(27-18)17-2-3-21-16(14-17)6-13-33-21/h2-8,13-15,32H,9-12H2,1H3,(H,28,31)
InChIKeyDUIIALRGUPPIGE-UHFFFAOYSA-N
XLogP2.77
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid with MolForge

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Related Compounds

[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569289
2-(6-methoxy-3-pyridinyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569279
tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830372
2-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569340
2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569287
tert-butyl 4-[3-[[2-(1H-indol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830153
CID 71035586
CID 71035586
2-chloro-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 143750716
N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[2,3-b]pyrazine-6-carboxamide
CID 167910337
CID 71035579
CID 71035579
2-(1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095213
2-[4-(4-methoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569478

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid (CID 59569543) is [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4occc4c3)n2)CC1.
What is the InChIKey of [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The InChIKey is DUIIALRGUPPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BN6O3/c1-24(32)30-11-9-29(10-12-30)20-5-7-25-15-19(20)28-23(31)18-4-8-26-22(27-18)17-2-3-21-16(14-17)6-13-33-21/h2-8,13-15,32H,9-12H2,1H3,(H,28,31).
What are the key properties of [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid has a molecular weight of 442.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 59569543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).