4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile

C16H14N4 — CID 66415469

IUPAC4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCc1c[nH]c2ncccc12
InChIInChI=1S/C16H14N4/c1-11-4-5-12(8-17)7-15(11)19-9-13-10-20-16-14(13)3-2-6-18-16/h2-7,10,19H,9H2,1H3,(H,18,20)
InChIKeyOJZPUBGQGYHKPS-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.36
Rot. Bonds3

About 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile

4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile (PubChem CID 66415469) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile
PubChem CID66415469
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCc1c[nH]c2ncccc12
InChIInChI=1S/C16H14N4/c1-11-4-5-12(8-17)7-15(11)19-9-13-10-20-16-14(13)3-2-6-18-16/h2-7,10,19H,9H2,1H3,(H,18,20)
InChIKeyOJZPUBGQGYHKPS-UHFFFAOYSA-N
XLogP3.36
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine
CID 66415295
4-chloro-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416780
2,5-difluoro-4-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 103584688
3-N,3-N,4-trimethyl-1-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,3-diamine
CID 115377244
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
2,5-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415020
2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66414633
ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 91517846
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile
CID 55114175
4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415619
4-fluoro-2-methoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415463

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile (CID 66415469) is 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile is Cc1ccc(C#N)cc1NCc1c[nH]c2ncccc12.
What is the InChIKey of 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile?
The InChIKey is OJZPUBGQGYHKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-11-4-5-12(8-17)7-15(11)19-9-13-10-20-16-14(13)3-2-6-18-16/h2-7,10,19H,9H2,1H3,(H,18,20).
What are the key properties of 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile?
4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 66415469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).