4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

C25H25BrN6O2 — CID 52945178

IUPAC4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(C(N)=O)cc3)CC2)ncc1Br
InChIInChI=1S/C25H25BrN6O2/c1-15-11-17(13-27)12-16(2)22(15)34-24-21(26)14-29-25(31-24)30-19-7-9-32(10-8-19)20-5-3-18(4-6-20)23(28)33/h3-6,11-12,14,19H,7-10H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyJLHZDKWPASMSGJ-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.70
Rot. Bonds6

About 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 52945178) has the molecular formula C25H25BrN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID52945178
Molecular FormulaC25H25BrN6O2
Molecular Weight521.42 g/mol
Exact Mass520.12
IUPAC Name4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(C(N)=O)cc3)CC2)ncc1Br
InChIInChI=1S/C25H25BrN6O2/c1-15-11-17(13-27)12-16(2)22(15)34-24-21(26)14-29-25(31-24)30-19-7-9-32(10-8-19)20-5-3-18(4-6-20)23(28)33/h3-6,11-12,14,19H,7-10H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyJLHZDKWPASMSGJ-UHFFFAOYSA-N
XLogP4.70
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide with MolForge

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Related Compounds

4-[(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide
CID 153078776
Etravirine impurity 5
CID 486382
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
3-(4-{[4-(2-Chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958770
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 49800153
3-(4-{[4-(2-Chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 52942182
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide
CID 20773527
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-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958409
3-(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958411

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 52945178) is 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(C(N)=O)cc3)CC2)ncc1Br.
What is the InChIKey of 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is JLHZDKWPASMSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O2/c1-15-11-17(13-27)12-16(2)22(15)34-24-21(26)14-29-25(31-24)30-19-7-9-32(10-8-19)20-5-3-18(4-6-20)23(28)33/h3-6,11-12,14,19H,7-10H2,1-2H3,(H2,28,33)(H,29,30,31).
What are the key properties of 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 521.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 52945178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).