4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C25H25BrClN5O — CID 24960591

IUPAC4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)ncc1Br
InChIInChI=1S/C25H25BrClN5O/c1-16-10-19(13-28)11-17(2)23(16)33-24-22(26)14-29-25(31-24)30-21-6-8-32(9-7-21)15-18-4-3-5-20(27)12-18/h3-5,10-12,14,21H,6-9,15H2,1-2H3,(H,29,30,31)
InChIKeyVNXLEXMHJHNNFA-UHFFFAOYSA-N
MW526.87 g/mol
LogP6.25
Rot. Bonds6

About 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24960591) has the molecular formula C25H25BrClN5O and a molecular weight of 526.87 g/mol. Its IUPAC name is 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24960591
Molecular FormulaC25H25BrClN5O
Molecular Weight526.87 g/mol
Exact Mass525.09
IUPAC Name4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)ncc1Br
InChIInChI=1S/C25H25BrClN5O/c1-16-10-19(13-28)11-17(2)23(16)33-24-22(26)14-29-25(31-24)30-21-6-8-32(9-7-21)15-18-4-3-5-20(27)12-18/h3-5,10-12,14,21H,6-9,15H2,1-2H3,(H,29,30,31)
InChIKeyVNXLEXMHJHNNFA-UHFFFAOYSA-N
XLogP6.25
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile with MolForge

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Related Compounds

Etravirine impurity 5
CID 486382
4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 486390
4-[(2-{[1-(3-Cyanophenyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 24958407
4-[(5-Bromo-2-{[1-(3-cyanophenyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 24958408
3-(4-{[5-Bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958769
4-[(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]-3-chlorobenzenesulfonamide
CID 24959497
3-Chloro-4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzenesulfonamide
CID 24959498
4-[(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]-3-chlorobenzamide
CID 24959863
4-[(5-Bromo-2-{[1-(2-chloro-4-cyanobenzyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 24959864
4-[(5-Bromo-2-{[1-(4-chlorobenzyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 24960593
4-[5-Bromo-2-[[1-[(2-chloro-4-methylsulfonyl-phenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 46911112
4-[(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]-3-chlorobenzoic acid
CID 49797983

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24960591) is 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)ncc1Br.
What is the InChIKey of 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is VNXLEXMHJHNNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN5O/c1-16-10-19(13-28)11-17(2)23(16)33-24-22(26)14-29-25(31-24)30-21-6-8-32(9-7-21)15-18-4-3-5-20(27)12-18/h3-5,10-12,14,21H,6-9,15H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 526.87 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24960591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).