4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile

C22H26N6 — CID 166246190

IUPAC4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile
SMILESCC1CC1CN(CCCCN(C)c1ccncc1C#N)c1ccncc1C#N
InChIInChI=1S/C22H26N6/c1-17-11-18(17)16-28(22-6-8-26-15-20(22)13-24)10-4-3-9-27(2)21-5-7-25-14-19(21)12-23/h5-8,14-15,17-18H,3-4,9-11,16H2,1-2H3
InChIKeyJOSPNPWXLCRMLQ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.60
Rot. Bonds9

About 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile

4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile (PubChem CID 166246190) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile
PubChem CID166246190
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile
SMILESCC1CC1CN(CCCCN(C)c1ccncc1C#N)c1ccncc1C#N
InChIInChI=1S/C22H26N6/c1-17-11-18(17)16-28(22-6-8-26-15-20(22)13-24)10-4-3-9-27(2)21-5-7-25-14-19(21)12-23/h5-8,14-15,17-18H,3-4,9-11,16H2,1-2H3
InChIKeyJOSPNPWXLCRMLQ-UHFFFAOYSA-N
XLogP3.60
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile (CID 166246190) is 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile is CC1CC1CN(CCCCN(C)c1ccncc1C#N)c1ccncc1C#N.
What is the InChIKey of 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile?
The InChIKey is JOSPNPWXLCRMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-17-11-18(17)16-28(22-6-8-26-15-20(22)13-24)10-4-3-9-27(2)21-5-7-25-14-19(21)12-23/h5-8,14-15,17-18H,3-4,9-11,16H2,1-2H3.
What are the key properties of 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile?
4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile has a molecular weight of 374.49 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-cyano-4-pyridinyl)-[(2-methylcyclopropyl)methyl]amino]butyl-methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 166246190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).