3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

C24H22BrClN6O2 — CID 24958769

About 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 24958769) has the molecular formula C24H22BrClN6O2 and a molecular weight of 541.84 g/mol. Its IUPAC name is 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
• PubChem CID: 24958769
• Molecular Formula: C24H22BrClN6O2
• Molecular Weight: 541.84 g/mol
• Exact Mass: 540.07
• IUPAC Name: 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
• SMILES: Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
• InChI: InChI=1S/C24H22BrClN6O2/c1-14-9-15(12-27)10-20(26)21(14)34-23-19(25)13-29-24(31-23)30-17-5-7-32(8-6-17)18-4-2-3-16(11-18)22(28)33/h2-4,9-11,13,17H,5-8H2,1H3,(H2,28,33)(H,29,30,31)
• InChIKey: ABGHEVXZRVAYSV-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 117.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.84
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?

The IUPAC name of 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 24958769) is 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

What is the SMILES notation for 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?

The canonical SMILES for 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br.

What is the InChIKey of 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?

The InChIKey is ABGHEVXZRVAYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN6O2/c1-14-9-15(12-27)10-20(26)21(14)34-23-19(25)13-29-24(31-23)30-17-5-7-32(8-6-17)18-4-2-3-16(11-18)22(28)33/h2-4,9-11,13,17H,5-8H2,1H3,(H2,28,33)(H,29,30,31).

What are the key properties of 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?

3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 541.84 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 24958769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).