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

C29H32N6O2 — CID 44573874

IUPAC5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C29H32N6O2/c1-21-25-8-9-32-28(25)7-6-27(21)33-29-23(18-30)19-31-20-26(29)22-2-4-24(5-3-22)37-17-15-35-12-10-34(11-13-35)14-16-36/h2-9,19-20,32,36H,10-17H2,1H3,(H,31,33)
InChIKeyIFPLUMSPGLKAOT-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.14
Rot. Bonds9

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

5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 44573874) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID44573874
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C29H32N6O2/c1-21-25-8-9-32-28(25)7-6-27(21)33-29-23(18-30)19-31-20-26(29)22-2-4-24(5-3-22)37-17-15-35-12-10-34(11-13-35)14-16-36/h2-9,19-20,32,36H,10-17H2,1H3,(H,31,33)
InChIKeyIFPLUMSPGLKAOT-UHFFFAOYSA-N
XLogP4.14
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 44573874) is 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is IFPLUMSPGLKAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-21-25-8-9-32-28(25)7-6-27(21)33-29-23(18-30)19-31-20-26(29)22-2-4-24(5-3-22)37-17-15-35-12-10-34(11-13-35)14-16-36/h2-9,19-20,32,36H,10-17H2,1H3,(H,31,33).
What are the key properties of 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 496.62 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 44573874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).