2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile

C16H16FN5 — CID 94032537

IUPAC2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1N[C@@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C16H16FN5/c17-14-5-1-6-15(13(14)10-18)21-12-4-2-9-22(11-12)16-19-7-3-8-20-16/h1,3,5-8,12,21H,2,4,9,11H2/t12-/m1/s1
InChIKeyKQIAXBLNOOXOEV-GFCCVEGCSA-N
MW297.34 g/mol
LogP2.57
Rot. Bonds3

About 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile

2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile (PubChem CID 94032537) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
PubChem CID94032537
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1N[C@@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C16H16FN5/c17-14-5-1-6-15(13(14)10-18)21-12-4-2-9-22(11-12)16-19-7-3-8-20-16/h1,3,5-8,12,21H,2,4,9,11H2/t12-/m1/s1
InChIKeyKQIAXBLNOOXOEV-GFCCVEGCSA-N
XLogP2.57
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-ethylpiperidin-3-yl)amino]-6-fluorobenzonitrile
CID 78915990
2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
CID 62733839
2-fluoro-6-(oxan-3-ylamino)benzonitrile
CID 63611402
(3S)-N-phenyl-1-pyrimidin-2-ylpiperidin-3-amine
CID 97226290
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
N-[1-(2-fluorophenyl)piperidin-3-yl]pyrimidin-2-amine
CID 133411829
2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996388
2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile
CID 71883473
2-fluoro-6-[[(3S,4R)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]benzonitrile
CID 98768835
2-fluoro-6-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]benzonitrile
CID 95980421
N-cyclohexyl-1-pyrimidin-2-ylpiperidin-3-amine
CID 43728828
2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile
CID 80693483

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile (CID 94032537) is 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile is N#Cc1c(F)cccc1N[C@@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile?
The InChIKey is KQIAXBLNOOXOEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16FN5/c17-14-5-1-6-15(13(14)10-18)21-12-4-2-9-22(11-12)16-19-7-3-8-20-16/h1,3,5-8,12,21H,2,4,9,11H2/t12-/m1/s1.
What are the key properties of 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile?
2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 94032537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).