4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one

C24H27ClN6O — CID 5330393

IUPAC4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1)N1CCCCC1
InChIInChI=1S/C24H27ClN6O/c25-19-6-4-7-20(13-19)29-23-17-27-16-22(30-23)18-12-21(15-26-14-18)28-9-5-8-24(32)31-10-2-1-3-11-31/h4,6-7,12-17,28H,1-3,5,8-11H2,(H,29,30)
InChIKeyXHUDKIDUXNJFIC-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.14
Rot. Bonds8

About 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one

4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one (PubChem CID 5330393) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one
PubChem CID5330393
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1)N1CCCCC1
InChIInChI=1S/C24H27ClN6O/c25-19-6-4-7-20(13-19)29-23-17-27-16-22(30-23)18-12-21(15-26-14-18)28-9-5-8-24(32)31-10-2-1-3-11-31/h4,6-7,12-17,28H,1-3,5,8-11H2,(H,29,30)
InChIKeyXHUDKIDUXNJFIC-UHFFFAOYSA-N
XLogP5.14
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one (CID 5330393) is 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one is O=C(CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1)N1CCCCC1.
What is the InChIKey of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one?
The InChIKey is XHUDKIDUXNJFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c25-19-6-4-7-20(13-19)29-23-17-27-16-22(30-23)18-12-21(15-26-14-18)28-9-5-8-24(32)31-10-2-1-3-11-31/h4,6-7,12-17,28H,1-3,5,8-11H2,(H,29,30).
What are the key properties of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one?
4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one has a molecular weight of 450.97 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 5330393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).