5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile

C15H14BrN5 — CID 171996131

IUPAC5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCC(Nc2ccncn2)C1
InChIInChI=1S/C15H14BrN5/c16-12-1-2-14(11(7-12)8-17)21-6-4-13(9-21)20-15-3-5-18-10-19-15/h1-3,5,7,10,13H,4,6,9H2,(H,18,19,20)
InChIKeyWLMPWYKOINGEHN-UHFFFAOYSA-N
MW344.22 g/mol
LogP2.80
Rot. Bonds3

About 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile

5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile (PubChem CID 171996131) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
PubChem CID171996131
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCC(Nc2ccncn2)C1
InChIInChI=1S/C15H14BrN5/c16-12-1-2-14(11(7-12)8-17)21-6-4-13(9-21)20-15-3-5-18-10-19-15/h1-3,5,7,10,13H,4,6,9H2,(H,18,19,20)
InChIKeyWLMPWYKOINGEHN-UHFFFAOYSA-N
XLogP2.80
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile (CID 171996131) is 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CCC(Nc2ccncn2)C1.
What is the InChIKey of 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is WLMPWYKOINGEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c16-12-1-2-14(11(7-12)8-17)21-6-4-13(9-21)20-15-3-5-18-10-19-15/h1-3,5,7,10,13H,4,6,9H2,(H,18,19,20).
What are the key properties of 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile?
5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 344.22 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171996131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).