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

C29H27F3N10O3 — CID 118961329

IUPAC2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2cnc(N3CCCC3C(F)(F)F)nc2)n1
InChIInChI=1S/C29H27F3N10O3/c1-17-36-25-24(26(44)42(28(45)39(25)2)15-19-7-3-4-11-33-19)41(17)16-23(43)38-22-10-5-8-20(37-22)18-13-34-27(35-14-18)40-12-6-9-21(40)29(30,31)32/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3,(H,37,38,43)
InChIKeyLXWUTCSZIGIMGQ-UHFFFAOYSA-N
MW620.60 g/mol
LogP2.67
Rot. Bonds7

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

2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (PubChem CID 118961329) has the molecular formula C29H27F3N10O3 and a molecular weight of 620.60 g/mol. Its IUPAC name is 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
PubChem CID118961329
Molecular FormulaC29H27F3N10O3
Molecular Weight620.60 g/mol
Exact Mass620.22
IUPAC Name2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2cnc(N3CCCC3C(F)(F)F)nc2)n1
InChIInChI=1S/C29H27F3N10O3/c1-17-36-25-24(26(44)42(28(45)39(25)2)15-19-7-3-4-11-33-19)41(17)16-23(43)38-22-10-5-8-20(37-22)18-13-34-27(35-14-18)40-12-6-9-21(40)29(30,31)32/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3,(H,37,38,43)
InChIKeyLXWUTCSZIGIMGQ-UHFFFAOYSA-N
XLogP2.67
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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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-[2-(trifluoromethyl)pyrrolidin-1-yl]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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (CID 118961329) is 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]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-[2-(trifluoromethyl)pyrrolidin-1-yl]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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2cnc(N3CCCC3C(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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
The InChIKey is LXWUTCSZIGIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N10O3/c1-17-36-25-24(26(44)42(28(45)39(25)2)15-19-7-3-4-11-33-19)41(17)16-23(43)38-22-10-5-8-20(37-22)18-13-34-27(35-14-18)40-12-6-9-21(40)29(30,31)32/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3,(H,37,38,43).
What are the key properties of 2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 620.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118961329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).