2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile

C15H14FN5 — CID 171996388

IUPAC2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(Nc2ccncn2)C1
InChIInChI=1S/C15H14FN5/c16-13-2-1-3-14(12(13)8-17)21-7-5-11(9-21)20-15-4-6-18-10-19-15/h1-4,6,10-11H,5,7,9H2,(H,18,19,20)
InChIKeyPXOLNOHFARXXBT-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.18
Rot. Bonds3

About 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile

2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile (PubChem CID 171996388) has the molecular formula C15H14FN5 and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
PubChem CID171996388
Molecular FormulaC15H14FN5
Molecular Weight283.31 g/mol
Exact Mass283.12
IUPAC Name2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(Nc2ccncn2)C1
InChIInChI=1S/C15H14FN5/c16-13-2-1-3-14(12(13)8-17)21-7-5-11(9-21)20-15-4-6-18-10-19-15/h1-4,6,10-11H,5,7,9H2,(H,18,19,20)
InChIKeyPXOLNOHFARXXBT-UHFFFAOYSA-N
XLogP2.18
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996131
2-fluoro-6-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 172903079
2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172892308
2-[(3R)-3-aminopyrrolidin-1-yl]-6-fluorobenzonitrile
CID 94340829
6-[[1-(2-fluorophenyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 133411893
3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile
CID 171326868
2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032537
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile
CID 171996840
2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
CID 80553476
2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397854
2-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]-6-fluorobenzonitrile
CID 75431457

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile (CID 171996388) is 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCC(Nc2ccncn2)C1.
What is the InChIKey of 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is PXOLNOHFARXXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5/c16-13-2-1-3-14(12(13)8-17)21-7-5-11(9-21)20-15-4-6-18-10-19-15/h1-4,6,10-11H,5,7,9H2,(H,18,19,20).
What are the key properties of 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile?
2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 283.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171996388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).