3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C16H13N5 — CID 118725474

IUPAC3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3ncnc(N4CCC4)c23)c1
InChIInChI=1S/C16H13N5/c17-8-11-3-1-4-12(7-11)13-9-18-15-14(13)16(20-10-19-15)21-5-2-6-21/h1,3-4,7,9-10H,2,5-6H2,(H,18,19,20)
InChIKeyRKFQALUUIOAQIO-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.71
Rot. Bonds2

About 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 118725474) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID118725474
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3ncnc(N4CCC4)c23)c1
InChIInChI=1S/C16H13N5/c17-8-11-3-1-4-12(7-11)13-9-18-15-14(13)16(20-10-19-15)21-5-2-6-21/h1,3-4,7,9-10H,2,5-6H2,(H,18,19,20)
InChIKeyRKFQALUUIOAQIO-UHFFFAOYSA-N
XLogP2.71
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 118725474) is 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC4)c23)c1.
What is the InChIKey of 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is RKFQALUUIOAQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c17-8-11-3-1-4-12(7-11)13-9-18-15-14(13)16(20-10-19-15)21-5-2-6-21/h1,3-4,7,9-10H,2,5-6H2,(H,18,19,20).
What are the key properties of 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 118725474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).