3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C23H34BN5O3 — CID 58043951

IUPAC3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCCN1CCN(c2ccc(Nc3cc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C23H34BN5O3/c1-7-28-10-12-29(13-11-28)18-8-9-20(25-15-18)26-19-14-17(16-27(6)21(19)30)24-31-22(2,3)23(4,5)32-24/h8-9,14-16H,7,10-13H2,1-6H3,(H,25,26)
InChIKeyYCXFOCJBBSAXPO-UHFFFAOYSA-N
MW439.37 g/mol
LogP1.97
Rot. Bonds5

About 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 58043951) has the molecular formula C23H34BN5O3 and a molecular weight of 439.37 g/mol. Its IUPAC name is 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID58043951
Molecular FormulaC23H34BN5O3
Molecular Weight439.37 g/mol
Exact Mass439.28
IUPAC Name3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCCN1CCN(c2ccc(Nc3cc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C23H34BN5O3/c1-7-28-10-12-29(13-11-28)18-8-9-20(25-15-18)26-19-14-17(16-27(6)21(19)30)24-31-22(2,3)23(4,5)32-24/h8-9,14-16H,7,10-13H2,1-6H3,(H,25,26)
InChIKeyYCXFOCJBBSAXPO-UHFFFAOYSA-N
XLogP1.97
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 58043951) is 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is CCN1CCN(c2ccc(Nc3cc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is YCXFOCJBBSAXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BN5O3/c1-7-28-10-12-29(13-11-28)18-8-9-20(25-15-18)26-19-14-17(16-27(6)21(19)30)24-31-22(2,3)23(4,5)32-24/h8-9,14-16H,7,10-13H2,1-6H3,(H,25,26).
What are the key properties of 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 439.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 58043951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).