2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile

C21H19N5 — CID 156786298

IUPAC2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C#Cc1cnc2[nH]ccc2c1NC1CCCCC1
InChIInChI=1S/C21H19N5/c22-13-15-5-4-11-23-19(15)9-8-16-14-25-21-18(10-12-24-21)20(16)26-17-6-2-1-3-7-17/h4-5,10-12,14,17H,1-3,6-7H2,(H2,24,25,26)
InChIKeySQYCUYQEFPNMPR-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.97
Rot. Bonds2

About 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile

2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile (PubChem CID 156786298) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile
PubChem CID156786298
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C#Cc1cnc2[nH]ccc2c1NC1CCCCC1
InChIInChI=1S/C21H19N5/c22-13-15-5-4-11-23-19(15)9-8-16-14-25-21-18(10-12-24-21)20(16)26-17-6-2-1-3-7-17/h4-5,10-12,14,17H,1-3,6-7H2,(H2,24,25,26)
InChIKeySQYCUYQEFPNMPR-UHFFFAOYSA-N
XLogP3.97
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156786306
N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167194459
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
N-cyclohexyl-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781533
N-cyclohexyl-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 71258218
2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253888
2-[4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl]acetonitrile
CID 165155702
N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781531
N-cyclohexyl-2-(2-phenylethynyl)pyridin-3-amine
CID 135062948
4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25268056
4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25267714
4-[(4-hydroxycyclohexyl)amino]quinoline-3-carbonitrile
CID 43668939

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile (CID 156786298) is 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile is N#Cc1cccnc1C#Cc1cnc2[nH]ccc2c1NC1CCCCC1.
What is the InChIKey of 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is SQYCUYQEFPNMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c22-13-15-5-4-11-23-19(15)9-8-16-14-25-21-18(10-12-24-21)20(16)26-17-6-2-1-3-7-17/h4-5,10-12,14,17H,1-3,6-7H2,(H2,24,25,26).
What are the key properties of 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile?
2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 341.42 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156786298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).