6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile

C26H32N6 — CID 139425813

IUPAC6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCCc1ccc(N2CCN(c3cc(C#N)c4ccn(CCN5CCCC5)c4n3)CC2)cc1
InChIInChI=1S/C26H32N6/c1-2-21-5-7-23(8-6-21)30-15-17-31(18-16-30)25-19-22(20-27)24-9-12-32(26(24)28-25)14-13-29-10-3-4-11-29/h5-9,12,19H,2-4,10-11,13-18H2,1H3
InChIKeyOMBDWMGMSHKYMA-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.89
Rot. Bonds6

About 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile

6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 139425813) has the molecular formula C26H32N6 and a molecular weight of 428.58 g/mol. Its IUPAC name is 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID139425813
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCCc1ccc(N2CCN(c3cc(C#N)c4ccn(CCN5CCCC5)c4n3)CC2)cc1
InChIInChI=1S/C26H32N6/c1-2-21-5-7-23(8-6-21)30-15-17-31(18-16-30)25-19-22(20-27)24-9-12-32(26(24)28-25)14-13-29-10-3-4-11-29/h5-9,12,19H,2-4,10-11,13-18H2,1H3
InChIKeyOMBDWMGMSHKYMA-UHFFFAOYSA-N
XLogP3.89
TPSA51.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[5,4-b]pyridine
CID 139425819
ethane;1-(4-ethylphenyl)-4-propylpiperazine
CID 170586742
2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]quinoline-4-carbonitrile
CID 127386584
6-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine
CID 139415693
4-(azepan-1-yl)-2-ethylbenzonitrile
CID 84692086
2-[4-[1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]ethenone
CID 175083243
1-(4-ethylphenyl)pyrazole-3-carbonitrile
CID 116818277
3-[4-(4-ethylphenyl)piperazin-1-yl]propan-1-amine
CID 82017690
2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile
CID 63883709
4-(4-ethylphenyl)morpholine
CID 20576442
butane;ethane;1-(4-ethylphenyl)-4-methylpiperazine
CID 143709843
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 139425813) is 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile is CCc1ccc(N2CCN(c3cc(C#N)c4ccn(CCN5CCCC5)c4n3)CC2)cc1.
What is the InChIKey of 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is OMBDWMGMSHKYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6/c1-2-21-5-7-23(8-6-21)30-15-17-31(18-16-30)25-19-22(20-27)24-9-12-32(26(24)28-25)14-13-29-10-3-4-11-29/h5-9,12,19H,2-4,10-11,13-18H2,1H3.
What are the key properties of 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?
6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 428.58 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 139425813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).