2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide

C23H27ClN6O2 — CID 60540363

About 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide

2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide (PubChem CID 60540363) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
• PubChem CID: 60540363
• Molecular Formula: C23H27ClN6O2
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C23H27ClN6O2/c1-14-18(15(2)30-23(27-14)25-13-26-30)9-11-21(31)28-17-8-10-20(24)19(12-17)22(32)29-16-6-4-3-5-7-16/h8,10,12-13,16H,3-7,9,11H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: OQHGVMDXEXDDRX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide?

The IUPAC name of 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide (CID 60540363) is 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide.

What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide?

The canonical SMILES for 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1.

What is the InChIKey of 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide?

The InChIKey is OQHGVMDXEXDDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-14-18(15(2)30-23(27-14)25-13-26-30)9-11-21(31)28-17-8-10-20(24)19(12-17)22(32)29-16-6-4-3-5-7-16/h8,10,12-13,16H,3-7,9,11H2,1-2H3,(H,28,31)(H,29,32).

What are the key properties of 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide?

2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide has a molecular weight of 454.96 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide is sourced from PubChem (CID 60540363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).