2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide

C25H20F3N9O3 — CID 118961045

IUPAC2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C25H20F3N9O3/c1-14-32-21-20(22(39)37(24(40)35(21)2)12-16-6-3-4-9-29-16)36(14)13-19(38)34-18-8-5-7-17(33-18)15-10-30-23(31-11-15)25(26,27)28/h3-11H,12-13H2,1-2H3,(H,33,34,38)
InChIKeyXLGLEMZUTPMKLM-UHFFFAOYSA-N
MW551.49 g/mol
LogP2.16
Rot. Bonds6

About 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide

2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide (PubChem CID 118961045) has the molecular formula C25H20F3N9O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide
PubChem CID118961045
Molecular FormulaC25H20F3N9O3
Molecular Weight551.49 g/mol
Exact Mass551.16
IUPAC Name2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C25H20F3N9O3/c1-14-32-21-20(22(39)37(24(40)35(21)2)12-16-6-3-4-9-29-16)36(14)13-19(38)34-18-8-5-7-17(33-18)15-10-30-23(31-11-15)25(26,27)28/h3-11H,12-13H2,1-2H3,(H,33,34,38)
InChIKeyXLGLEMZUTPMKLM-UHFFFAOYSA-N
XLogP2.16
TPSA142.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide (CID 118961045) is 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide is Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.
What is the InChIKey of 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide?
The InChIKey is XLGLEMZUTPMKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N9O3/c1-14-32-21-20(22(39)37(24(40)35(21)2)12-16-6-3-4-9-29-16)36(14)13-19(38)34-18-8-5-7-17(33-18)15-10-30-23(31-11-15)25(26,27)28/h3-11H,12-13H2,1-2H3,(H,33,34,38).
What are the key properties of 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide?
2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 551.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118961045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).