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

C26H24BrClN6O — CID 24959864

IUPAC4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3Cl)CC2)ncc1Br
InChIInChI=1S/C26H24BrClN6O/c1-16-9-19(13-30)10-17(2)24(16)35-25-22(27)14-31-26(33-25)32-21-5-7-34(8-6-21)15-20-4-3-18(12-29)11-23(20)28/h3-4,9-11,14,21H,5-8,15H2,1-2H3,(H,31,32,33)
InChIKeyZDAFGILEEKZUGC-UHFFFAOYSA-N
MW551.88 g/mol
LogP6.12
Rot. Bonds6

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

4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24959864) has the molecular formula C26H24BrClN6O and a molecular weight of 551.88 g/mol. Its IUPAC name is 4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24959864
Molecular FormulaC26H24BrClN6O
Molecular Weight551.88 g/mol
Exact Mass550.09
IUPAC Name4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3Cl)CC2)ncc1Br
InChIInChI=1S/C26H24BrClN6O/c1-16-9-19(13-30)10-17(2)24(16)35-25-22(27)14-31-26(33-25)32-21-5-7-34(8-6-21)15-20-4-3-18(12-29)11-23(20)28/h3-4,9-11,14,21H,5-8,15H2,1-2H3,(H,31,32,33)
InChIKeyZDAFGILEEKZUGC-UHFFFAOYSA-N
XLogP6.12
TPSA97.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Etravirine impurity 5
CID 486382
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-[2-[[1-[(2-Chloro-4-methylsulfonyl-phenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 24959862
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-(3-chlorobenzyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 24960591
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-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24959864) is 4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3Cl)CC2)ncc1Br.
What is the InChIKey of 4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is ZDAFGILEEKZUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN6O/c1-16-9-19(13-30)10-17(2)24(16)35-25-22(27)14-31-26(33-25)32-21-5-7-34(8-6-21)15-20-4-3-18(12-29)11-23(20)28/h3-4,9-11,14,21H,5-8,15H2,1-2H3,(H,31,32,33).
What are the key properties of 4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 551.88 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[[1-[(2-chloro-4-cyanophenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24959864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).