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

C22H25BN6O3 — CID 59569289

IUPAC[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
SMILESCOc1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCN(B(C)O)CC3)n2)cc1
InChIInChI=1S/C22H25BN6O3/c1-23(31)29-13-11-28(12-14-29)20-8-9-24-15-19(20)27-22(30)18-7-10-25-21(26-18)16-3-5-17(32-2)6-4-16/h3-10,15,31H,11-14H2,1-2H3,(H,27,30)
InChIKeyQCADSXGFXCEHAU-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.03
Rot. Bonds6

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

[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid (PubChem CID 59569289) has the molecular formula C22H25BN6O3 and a molecular weight of 432.29 g/mol. Its IUPAC name is [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
PubChem CID59569289
Molecular FormulaC22H25BN6O3
Molecular Weight432.29 g/mol
Exact Mass432.21
IUPAC Name[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
SMILESCOc1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCN(B(C)O)CC3)n2)cc1
InChIInChI=1S/C22H25BN6O3/c1-23(31)29-13-11-28(12-14-29)20-8-9-24-15-19(20)27-22(30)18-7-10-25-21(26-18)16-3-5-17(32-2)6-4-16/h3-10,15,31H,11-14H2,1-2H3,(H,27,30)
InChIKeyQCADSXGFXCEHAU-UHFFFAOYSA-N
XLogP2.03
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569543
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-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569287
CID 71035586
CID 71035586
2-[4-(4-methoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569478
tert-butyl 4-[3-[[2-(1H-indol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830153
2-chloro-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 143750716
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569538
CID 71035579
CID 71035579
2-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569340
N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[2,3-b]pyrazine-6-carboxamide
CID 167910337

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid (CID 59569289) is [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid is COc1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCN(B(C)O)CC3)n2)cc1.
What is the InChIKey of [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
The InChIKey is QCADSXGFXCEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN6O3/c1-23(31)29-13-11-28(12-14-29)20-8-9-24-15-19(20)27-22(30)18-7-10-25-21(26-18)16-3-5-17(32-2)6-4-16/h3-10,15,31H,11-14H2,1-2H3,(H,27,30).
What are the key properties of [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid?
[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid has a molecular weight of 432.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 59569289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).