3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile

C16H16FN5 — CID 171326868

IUPAC3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CCC(Nc3ccncn3)CC2)c1
InChIInChI=1S/C16H16FN5/c17-13-7-12(10-18)8-15(9-13)22-5-2-14(3-6-22)21-16-1-4-19-11-20-16/h1,4,7-9,11,14H,2-3,5-6H2,(H,19,20,21)
InChIKeyBDDGPLJSCRQEBT-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.57
Rot. Bonds3

About 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile

3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile (PubChem CID 171326868) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile
PubChem CID171326868
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CCC(Nc3ccncn3)CC2)c1
InChIInChI=1S/C16H16FN5/c17-13-7-12(10-18)8-15(9-13)22-5-2-14(3-6-22)21-16-1-4-19-11-20-16/h1,4,7-9,11,14H,2-3,5-6H2,(H,19,20,21)
InChIKeyBDDGPLJSCRQEBT-UHFFFAOYSA-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-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996388
3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
CID 171997012
N-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrimidin-4-amine
CID 126887241
5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996131
N-[1-(3-cyano-5-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 102817209
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
2-[4-(pyrimidin-4-ylamino)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 126887406
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
N-[1-(6-methyl-5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]pyrimidin-4-amine
CID 126887477
N-[1-(6-cyclopropylpyridazin-3-yl)piperidin-4-yl]pyrimidin-4-amine
CID 126887238
N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidin-4-amine
CID 126887197

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile (CID 171326868) is 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile is N#Cc1cc(F)cc(N2CCC(Nc3ccncn3)CC2)c1.
What is the InChIKey of 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile?
The InChIKey is BDDGPLJSCRQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5/c17-13-7-12(10-18)8-15(9-13)22-5-2-14(3-6-22)21-16-1-4-19-11-20-16/h1,4,7-9,11,14H,2-3,5-6H2,(H,19,20,21).
What are the key properties of 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile?
3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]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 3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 171326868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).