2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile

C17H18BrN5 — CID 172881568

IUPAC2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
SMILESCN(c1ccncn1)C1CCCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C17H18BrN5/c1-22(17-6-7-20-12-21-17)15-3-2-8-23(11-15)14-5-4-13(10-19)16(18)9-14/h4-7,9,12,15H,2-3,8,11H2,1H3
InChIKeyHSKSFWKYRZQWKR-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.22
Rot. Bonds3

About 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile

2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile (PubChem CID 172881568) has the molecular formula C17H18BrN5 and a molecular weight of 372.27 g/mol. Its IUPAC name is 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
PubChem CID172881568
Molecular FormulaC17H18BrN5
Molecular Weight372.27 g/mol
Exact Mass371.07
IUPAC Name2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
SMILESCN(c1ccncn1)C1CCCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C17H18BrN5/c1-22(17-6-7-20-12-21-17)15-3-2-8-23(11-15)14-5-4-13(10-19)16(18)9-14/h4-7,9,12,15H,2-3,8,11H2,1H3
InChIKeyHSKSFWKYRZQWKR-UHFFFAOYSA-N
XLogP3.22
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172881469
2-bromo-4-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 172902260
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107276465
4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171996899
N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylpyrimidin-4-amine
CID 172902521
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706
3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 175651497
4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171999500
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-methylpyrimidin-4-amine
CID 171997676
5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997781

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile (CID 172881568) is 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile is CN(c1ccncn1)C1CCCN(c2ccc(C#N)c(Br)c2)C1.
What is the InChIKey of 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The InChIKey is HSKSFWKYRZQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5/c1-22(17-6-7-20-12-21-17)15-3-2-8-23(11-15)14-5-4-13(10-19)16(18)9-14/h4-7,9,12,15H,2-3,8,11H2,1H3.
What are the key properties of 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile has a molecular weight of 372.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 172881568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).