3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile

C22H21N5 — CID 112880150

IUPAC3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(N3CCCCC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H21N5/c23-16-17-8-7-11-19(14-17)24-20-15-21(27-12-5-2-6-13-27)26-22(25-20)18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,24,25,26)
InChIKeyKPKUNRQSHNCNFI-UHFFFAOYSA-N
MW355.45 g/mol
LogP4.75
Rot. Bonds4

About 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile

3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 112880150) has the molecular formula C22H21N5 and a molecular weight of 355.45 g/mol. Its IUPAC name is 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID112880150
Molecular FormulaC22H21N5
Molecular Weight355.45 g/mol
Exact Mass355.18
IUPAC Name3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(N3CCCCC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H21N5/c23-16-17-8-7-11-19(14-17)24-20-15-21(27-12-5-2-6-13-27)26-22(25-20)18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,24,25,26)
InChIKeyKPKUNRQSHNCNFI-UHFFFAOYSA-N
XLogP4.75
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881001
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 112852979
6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112854430
N-(3-cyanophenyl)-2-phenyl-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 112852927
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
1-[4-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]ethanone
CID 112880138
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112880026
3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112909594
2-phenyl-6-piperidin-1-yl-N-propan-2-ylpyrimidin-4-amine
CID 112879295

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile (CID 112880150) is 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile is N#Cc1cccc(Nc2cc(N3CCCCC3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is KPKUNRQSHNCNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c23-16-17-8-7-11-19(14-17)24-20-15-21(27-12-5-2-6-13-27)26-22(25-20)18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,24,25,26).
What are the key properties of 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 355.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 112880150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).