6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile

C15H18N6O — CID 91282505

IUPAC6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCC/N=C(\CO)N2CCCC2C#N)nc1
InChIInChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)18-5-6-19-15(11-22)21-7-1-2-13(21)9-17/h3-4,10,13,22H,1-2,5-7,11H2,(H,18,20)/b19-15+
InChIKeyVLYXXPFAXAYKOI-XDJHFCHBSA-N
MW298.35 g/mol
LogP0.74
Rot. Bonds5

About 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 91282505) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID91282505
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCC/N=C(\CO)N2CCCC2C#N)nc1
InChIInChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)18-5-6-19-15(11-22)21-7-1-2-13(21)9-17/h3-4,10,13,22H,1-2,5-7,11H2,(H,18,20)/b19-15+
InChIKeyVLYXXPFAXAYKOI-XDJHFCHBSA-N
XLogP0.74
TPSA108.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile (CID 91282505) is 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCC/N=C(\CO)N2CCCC2C#N)nc1.
What is the InChIKey of 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is VLYXXPFAXAYKOI-XDJHFCHBSA-N. The full InChI is InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)18-5-6-19-15(11-22)21-7-1-2-13(21)9-17/h3-4,10,13,22H,1-2,5-7,11H2,(H,18,20)/b19-15+.
What are the key properties of 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[1-(2-cyanopyrrolidin-1-yl)-2-hydroxyethylidene]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 91282505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).