2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile

C17H19N5S — CID 134293686

IUPAC2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
SMILESCSN1CCC(c2ccnc(Nc3cc(C#N)ccn3)c2)CC1
InChIInChI=1S/C17H19N5S/c1-23-22-8-4-14(5-9-22)15-3-7-20-17(11-15)21-16-10-13(12-18)2-6-19-16/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,19,20,21)
InChIKeyRPPMNQIBTJVABG-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.55
Rot. Bonds4

About 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile

2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile (PubChem CID 134293686) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
PubChem CID134293686
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
SMILESCSN1CCC(c2ccnc(Nc3cc(C#N)ccn3)c2)CC1
InChIInChI=1S/C17H19N5S/c1-23-22-8-4-14(5-9-22)15-3-7-20-17(11-15)21-16-10-13(12-18)2-6-19-16/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,19,20,21)
InChIKeyRPPMNQIBTJVABG-UHFFFAOYSA-N
XLogP3.55
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile (CID 134293686) is 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile is CSN1CCC(c2ccnc(Nc3cc(C#N)ccn3)c2)CC1.
What is the InChIKey of 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The InChIKey is RPPMNQIBTJVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-23-22-8-4-14(5-9-22)15-3-7-20-17(11-15)21-16-10-13(12-18)2-6-19-16/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,19,20,21).
What are the key properties of 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile has a molecular weight of 325.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylsulfanylpiperidin-4-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 134293686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).