2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C29H29N5O2 — CID 118537377

IUPAC2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H29N5O2/c30-19-22-17-21(3-6-28(22)36-24-8-15-35-16-9-24)25-7-10-32-29-26(25)18-27(33-29)20-1-4-23(5-2-20)34-13-11-31-12-14-34/h1-7,10,17-18,24,31H,8-9,11-16H2,(H,32,33)
InChIKeyJBJLQWYMHSSDCI-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.74
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537377) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537377
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H29N5O2/c30-19-22-17-21(3-6-28(22)36-24-8-15-35-16-9-24)25-7-10-32-29-26(25)18-27(33-29)20-1-4-23(5-2-20)34-13-11-31-12-14-34/h1-7,10,17-18,24,31H,8-9,11-16H2,(H,32,33)
InChIKeyJBJLQWYMHSSDCI-UHFFFAOYSA-N
XLogP4.74
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537377) is 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is JBJLQWYMHSSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c30-19-22-17-21(3-6-28(22)36-24-8-15-35-16-9-24)25-7-10-32-29-26(25)18-27(33-29)20-1-4-23(5-2-20)34-13-11-31-12-14-34/h1-7,10,17-18,24,31H,8-9,11-16H2,(H,32,33).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 479.58 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).