4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile

C16H14N4 — CID 91546952

IUPAC4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile
SMILESCC1=NCc2ccnc(NCc3ccc(C#N)cc3)c21
InChIInChI=1S/C16H14N4/c1-11-15-14(10-19-11)6-7-18-16(15)20-9-13-4-2-12(8-17)3-5-13/h2-7H,9-10H2,1H3,(H,18,20)
InChIKeyAAICTGPSQNFWPQ-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.89
Rot. Bonds3

About 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile

4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile (PubChem CID 91546952) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile
PubChem CID91546952
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile
SMILESCC1=NCc2ccnc(NCc3ccc(C#N)cc3)c21
InChIInChI=1S/C16H14N4/c1-11-15-14(10-19-11)6-7-18-16(15)20-9-13-4-2-12(8-17)3-5-13/h2-7H,9-10H2,1H3,(H,18,20)
InChIKeyAAICTGPSQNFWPQ-UHFFFAOYSA-N
XLogP2.89
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile (CID 91546952) is 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile is CC1=NCc2ccnc(NCc3ccc(C#N)cc3)c21.
What is the InChIKey of 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile?
The InChIKey is AAICTGPSQNFWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-11-15-14(10-19-11)6-7-18-16(15)20-9-13-4-2-12(8-17)3-5-13/h2-7H,9-10H2,1H3,(H,18,20).
What are the key properties of 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile?
4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile has a molecular weight of 262.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methyl-1H-pyrrolo[3,4-c]pyridin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 91546952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).