3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C26H25N5 — CID 162645229

IUPAC3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cc2)CC1
InChIInChI=1S/C26H25N5/c1-30-9-11-31(12-10-30)18-19-5-7-21(8-6-19)23-14-24-25(17-29-26(24)28-16-23)22-4-2-3-20(13-22)15-27/h2-8,13-14,16-17H,9-12,18H2,1H3,(H,28,29)
InChIKeyWYNMZIMOLOPERA-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.52
Rot. Bonds4

About 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 162645229) has the molecular formula C26H25N5 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID162645229
Molecular FormulaC26H25N5
Molecular Weight407.52 g/mol
Exact Mass407.21
IUPAC Name3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cc2)CC1
InChIInChI=1S/C26H25N5/c1-30-9-11-31(12-10-30)18-19-5-7-21(8-6-19)23-14-24-25(17-29-26(24)28-16-23)22-4-2-3-20(13-22)15-27/h2-8,13-14,16-17H,9-12,18H2,1H3,(H,28,29)
InChIKeyWYNMZIMOLOPERA-UHFFFAOYSA-N
XLogP4.52
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 162645229) is 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cc2)CC1.
What is the InChIKey of 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is WYNMZIMOLOPERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5/c1-30-9-11-31(12-10-30)18-19-5-7-21(8-6-19)23-14-24-25(17-29-26(24)28-16-23)22-4-2-3-20(13-22)15-27/h2-8,13-14,16-17H,9-12,18H2,1H3,(H,28,29).
What are the key properties of 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 407.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 162645229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).