5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile

C15H20ClN5O — CID 154725372

IUPAC5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile
SMILESCCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1
InChIInChI=1S/C15H20ClN5O/c1-2-18-15-13(7-11(9-17)10-19-15)20-12-3-5-21(6-4-12)14(22)8-16/h7,10,12,20H,2-6,8H2,1H3,(H,18,19)
InChIKeyUNQJHPHYSIYKSQ-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.03
Rot. Bonds5

About 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile

5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile (PubChem CID 154725372) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile
PubChem CID154725372
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile
SMILESCCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1
InChIInChI=1S/C15H20ClN5O/c1-2-18-15-13(7-11(9-17)10-19-15)20-12-3-5-21(6-4-12)14(22)8-16/h7,10,12,20H,2-6,8H2,1H3,(H,18,19)
InChIKeyUNQJHPHYSIYKSQ-UHFFFAOYSA-N
XLogP2.03
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile (CID 154725372) is 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile is CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1.
What is the InChIKey of 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile?
The InChIKey is UNQJHPHYSIYKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-2-18-15-13(7-11(9-17)10-19-15)20-12-3-5-21(6-4-12)14(22)8-16/h7,10,12,20H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile?
5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile has a molecular weight of 321.81 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 154725372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).