5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

C27H30N6O — CID 44573902

IUPAC5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCNCCN(C)C)cc2)ccc2[nH]ccc12
InChIInChI=1S/C27H30N6O/c1-19-23-10-11-31-26(23)9-8-25(19)32-27-21(16-28)17-30-18-24(27)20-4-6-22(7-5-20)34-15-13-29-12-14-33(2)3/h4-11,17-18,29,31H,12-15H2,1-3H3,(H,30,32)
InChIKeyZRTHIYZKVPIBMW-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.68
Rot. Bonds10

About 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 44573902) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID44573902
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCNCCN(C)C)cc2)ccc2[nH]ccc12
InChIInChI=1S/C27H30N6O/c1-19-23-10-11-31-26(23)9-8-25(19)32-27-21(16-28)17-30-18-24(27)20-4-6-22(7-5-20)34-15-13-29-12-14-33(2)3/h4-11,17-18,29,31H,12-15H2,1-3H3,(H,30,32)
InChIKeyZRTHIYZKVPIBMW-UHFFFAOYSA-N
XLogP4.68
TPSA89.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.68
H-Bond Donors ≤ 53
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 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 44573902) is 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCNCCN(C)C)cc2)ccc2[nH]ccc12.
What is the InChIKey of 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is ZRTHIYZKVPIBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-19-23-10-11-31-26(23)9-8-25(19)32-27-21(16-28)17-30-18-24(27)20-4-6-22(7-5-20)34-15-13-29-12-14-33(2)3/h4-11,17-18,29,31H,12-15H2,1-3H3,(H,30,32).
What are the key properties of 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 454.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 44573902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).