3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile

C18H21FN6 — CID 171997012

IUPAC3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)c1cc(NC2CCCN(c3cc(F)cc(C#N)c3)C2)ncn1
InChIInChI=1S/C18H21FN6/c1-24(2)18-9-17(21-12-22-18)23-15-4-3-5-25(11-15)16-7-13(10-20)6-14(19)8-16/h6-9,12,15H,3-5,11H2,1-2H3,(H,21,22,23)
InChIKeyHLLOFMFHEUYHNN-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.63
Rot. Bonds4

About 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile

3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile (PubChem CID 171997012) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
PubChem CID171997012
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)c1cc(NC2CCCN(c3cc(F)cc(C#N)c3)C2)ncn1
InChIInChI=1S/C18H21FN6/c1-24(2)18-9-17(21-12-22-18)23-15-4-3-5-25(11-15)16-7-13(10-20)6-14(19)8-16/h6-9,12,15H,3-5,11H2,1-2H3,(H,21,22,23)
InChIKeyHLLOFMFHEUYHNN-UHFFFAOYSA-N
XLogP2.63
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 171997109
3-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
CID 171326959
2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile
CID 171996840
5-chloro-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 171998445
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 172901514
6-N-cyclopentyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 122281906
3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile
CID 171326868
6-N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998123
3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile
CID 171539572
4-N,4-N-dimethyl-6-N-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]pyrimidine-4,6-diamine
CID 172881623
6-(4-ethylpiperazin-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyrimidin-4-amine
CID 171540065
N-[1-(3-cyano-5-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 102817209

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile (CID 171997012) is 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile is CN(C)c1cc(NC2CCCN(c3cc(F)cc(C#N)c3)C2)ncn1.
What is the InChIKey of 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile?
The InChIKey is HLLOFMFHEUYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6/c1-24(2)18-9-17(21-12-22-18)23-15-4-3-5-25(11-15)16-7-13(10-20)6-14(19)8-16/h6-9,12,15H,3-5,11H2,1-2H3,(H,21,22,23).
What are the key properties of 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile?
3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile has a molecular weight of 340.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 171997012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).