3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C15H13N5 — CID 72706841

IUPAC3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCN(C)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIInChI=1S/C15H13N5/c1-20(2)15-13-12(8-17-14(13)18-9-19-15)11-5-3-4-10(6-11)7-16/h3-6,8-9H,1-2H3,(H,17,18,19)
InChIKeyJLOZHIGASXYVKY-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.56
Rot. Bonds2

About 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72706841) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72706841
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCN(C)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIInChI=1S/C15H13N5/c1-20(2)15-13-12(8-17-14(13)18-9-19-15)11-5-3-4-10(6-11)7-16/h3-6,8-9H,1-2H3,(H,17,18,19)
InChIKeyJLOZHIGASXYVKY-UHFFFAOYSA-N
XLogP2.56
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706341
5-(3-chlorophenyl)-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166634270
3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
CID 72706401
3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 118725474
4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538313
3-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 123841783
3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol
CID 166634086
3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 118190155
5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 18792935
3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636
3-(6-amino-4-methyl-3-pyridinyl)benzonitrile
CID 79020234
N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline
CID 134547773

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72706841) is 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is CN(C)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12.
What is the InChIKey of 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is JLOZHIGASXYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c1-20(2)15-13-12(8-17-14(13)18-9-19-15)11-5-3-4-10(6-11)7-16/h3-6,8-9H,1-2H3,(H,17,18,19).
What are the key properties of 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72706841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).