2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide

C20H17F3N8O4S — CID 118960994

IUPAC2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2C(C)C(=O)Nc2csc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C20H17F3N8O4S/c1-9(32)6-30-17(34)13-14(29(3)19(30)35)26-8-31(13)10(2)15(33)27-12-7-36-16(28-12)11-4-24-18(25-5-11)20(21,22)23/h4-5,7-8,10H,6H2,1-3H3,(H,27,33)
InChIKeyUNUFMVKHNXLXDY-UHFFFAOYSA-N
MW522.47 g/mol
LogP1.62
Rot. Bonds6

About 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (PubChem CID 118960994) has the molecular formula C20H17F3N8O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
PubChem CID118960994
Molecular FormulaC20H17F3N8O4S
Molecular Weight522.47 g/mol
Exact Mass522.10
IUPAC Name2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2C(C)C(=O)Nc2csc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C20H17F3N8O4S/c1-9(32)6-30-17(34)13-14(29(3)19(30)35)26-8-31(13)10(2)15(33)27-12-7-36-16(28-12)11-4-24-18(25-5-11)20(21,22)23/h4-5,7-8,10H,6H2,1-3H3,(H,27,33)
InChIKeyUNUFMVKHNXLXDY-UHFFFAOYSA-N
XLogP1.62
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide
CID 130464502
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961481
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 118961352
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 130464441
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 118961256
(2S)-2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 162615375
2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961058
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxoethyl)purin-7-yl]-N-[2-[2-(3-methylpyrrolidin-1-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 130467869
(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide
CID 118960991
(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 118961089
(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961077
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (CID 118960994) is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2C(C)C(=O)Nc2csc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is UNUFMVKHNXLXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O4S/c1-9(32)6-30-17(34)13-14(29(3)19(30)35)26-8-31(13)10(2)15(33)27-12-7-36-16(28-12)11-4-24-18(25-5-11)20(21,22)23/h4-5,7-8,10H,6H2,1-3H3,(H,27,33).
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 522.47 g/mol, XLogP of 1.62, 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-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 118960994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).