2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide

C27H30N6OS — CID 60575380

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide (PubChem CID 60575380) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
• PubChem CID: 60575380
• Molecular Formula: C27H30N6OS
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(CCN4CCCC4)cc3)nc2n1
• InChI: InChI=1S/C27H30N6OS/c1-19-17-20(2)33-26(28-19)30-27(31-33)35-18-22-7-3-4-8-24(22)25(34)29-23-11-9-21(10-12-23)13-16-32-14-5-6-15-32/h3-4,7-12,17H,5-6,13-16,18H2,1-2H3,(H,29,34)
• InChIKey: LAIPEZSYTXPYGO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide (CID 60575380) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(CCN4CCCC4)cc3)nc2n1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide?

The InChIKey is LAIPEZSYTXPYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-19-17-20(2)33-26(28-19)30-27(31-33)35-18-22-7-3-4-8-24(22)25(34)29-23-11-9-21(10-12-23)13-16-32-14-5-6-15-32/h3-4,7-12,17H,5-6,13-16,18H2,1-2H3,(H,29,34).

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide?

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide has a molecular weight of 486.65 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide is sourced from PubChem (CID 60575380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).