2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide

C24H19F3N10O3 — CID 130449540

About 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (PubChem CID 130449540) has the molecular formula C24H19F3N10O3 and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• PubChem CID: 130449540
• Molecular Formula: C24H19F3N10O3
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• SMILES: CC(C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
• InChI: InChI=1S/C24H19F3N10O3/c1-13(20(38)34-17-10-28-9-16(33-17)14-7-30-22(31-8-14)24(25,26)27)37-12-32-19-18(37)21(39)36(23(40)35(19)2)11-15-5-3-4-6-29-15/h3-10,12-13H,11H2,1-2H3,(H,33,34,38)
• InChIKey: TWFOTSFGMLZRBL-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 155.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?

The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 130449540) is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide.

What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?

The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is CC(C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.

What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?

The InChIKey is TWFOTSFGMLZRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N10O3/c1-13(20(38)34-17-10-28-9-16(33-17)14-7-30-22(31-8-14)24(25,26)27)37-12-32-19-18(37)21(39)36(23(40)35(19)2)11-15-5-3-4-6-29-15/h3-10,12-13H,11H2,1-2H3,(H,33,34,38).

What are the key properties of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide has a molecular weight of 552.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 130449540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).