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

C14H11N5 — CID 72706341

IUPAC3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCNc1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIInChI=1S/C14H11N5/c1-16-13-12-11(7-17-14(12)19-8-18-13)10-4-2-3-9(5-10)6-15/h2-5,7-8H,1H3,(H2,16,17,18,19)
InChIKeyKUPZVVVTRUKMHE-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.54
Rot. Bonds2

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

3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72706341) has the molecular formula C14H11N5 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72706341
Molecular FormulaC14H11N5
Molecular Weight249.28 g/mol
Exact Mass249.10
IUPAC Name3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCNc1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIInChI=1S/C14H11N5/c1-16-13-12-11(7-17-14(12)19-8-18-13)10-4-2-3-9(5-10)6-15/h2-5,7-8H,1H3,(H2,16,17,18,19)
InChIKeyKUPZVVVTRUKMHE-UHFFFAOYSA-N
XLogP2.54
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706841
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
N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline
CID 134547773
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
5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 18473286
3-[4-(methylamino)quinazolin-2-yl]benzonitrile
CID 3233618
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-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72706341) is 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is CNc1ncnc2[nH]cc(-c3cccc(C#N)c3)c12.
What is the InChIKey of 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is KUPZVVVTRUKMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5/c1-16-13-12-11(7-17-14(12)19-8-18-13)10-4-2-3-9(5-10)6-15/h2-5,7-8H,1H3,(H2,16,17,18,19).
What are the key properties of 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 249.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72706341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).