4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide

C26H26BrClN6O2 — CID 24959863

IUPAC4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3Cl)CC2)ncc1Br
InChIInChI=1S/C26H26BrClN6O2/c1-15-9-17(12-29)10-16(2)23(15)36-25-21(27)13-31-26(33-25)32-20-5-7-34(8-6-20)14-19-4-3-18(24(30)35)11-22(19)28/h3-4,9-11,13,20H,5-8,14H2,1-2H3,(H2,30,35)(H,31,32,33)
InChIKeyXDNJNMGRILDNGX-UHFFFAOYSA-N
MW569.89 g/mol
LogP5.35
Rot. Bonds7

About 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide

4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide (PubChem CID 24959863) has the molecular formula C26H26BrClN6O2 and a molecular weight of 569.89 g/mol. Its IUPAC name is 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide
PubChem CID24959863
Molecular FormulaC26H26BrClN6O2
Molecular Weight569.89 g/mol
Exact Mass568.10
IUPAC Name4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3Cl)CC2)ncc1Br
InChIInChI=1S/C26H26BrClN6O2/c1-15-9-17(12-29)10-16(2)23(15)36-25-21(27)13-31-26(33-25)32-20-5-7-34(8-6-20)14-19-4-3-18(24(30)35)11-22(19)28/h3-4,9-11,13,20H,5-8,14H2,1-2H3,(H2,30,35)(H,31,32,33)
InChIKeyXDNJNMGRILDNGX-UHFFFAOYSA-N
XLogP5.35
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 55.35
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]methyl]-3-chlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]methyl]-3-chlorobenzamide?
The IUPAC name of 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide (CID 24959863) is 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide?
The canonical SMILES for 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3Cl)CC2)ncc1Br.
What is the InChIKey of 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide?
The InChIKey is XDNJNMGRILDNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN6O2/c1-15-9-17(12-29)10-16(2)23(15)36-25-21(27)13-31-26(33-25)32-20-5-7-34(8-6-20)14-19-4-3-18(24(30)35)11-22(19)28/h3-4,9-11,13,20H,5-8,14H2,1-2H3,(H2,30,35)(H,31,32,33).
What are the key properties of 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide?
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzamide has a molecular weight of 569.89 g/mol, XLogP of 5.35, 7 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]methyl]-3-chlorobenzamide is sourced from PubChem (CID 24959863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).