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

C21H18F3N7O4S — CID 118960988

IUPAC2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O
InChIInChI=1S/C21H18F3N7O4S/c1-10(32)6-31-19(34)16-17(29(3)20(31)35)26-9-30(16)7-15(33)27-14-8-36-18(28-14)12-4-13(21(22,23)24)11(2)25-5-12/h4-5,8-9H,6-7H2,1-3H3,(H,27,33)
InChIKeyQLMOPODZXCOESC-UHFFFAOYSA-N
MW521.48 g/mol
LogP1.97
Rot. Bonds6

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

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 118960988) has the molecular formula C21H18F3N7O4S and a molecular weight of 521.48 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
PubChem CID118960988
Molecular FormulaC21H18F3N7O4S
Molecular Weight521.48 g/mol
Exact Mass521.11
IUPAC Name2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O
InChIInChI=1S/C21H18F3N7O4S/c1-10(32)6-31-19(34)16-17(29(3)20(31)35)26-9-30(16)7-15(33)27-14-8-36-18(28-14)12-4-13(21(22,23)24)11(2)25-5-12/h4-5,8-9H,6-7H2,1-3H3,(H,27,33)
InChIKeyQLMOPODZXCOESC-UHFFFAOYSA-N
XLogP1.97
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 118960988) is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is QLMOPODZXCOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O4S/c1-10(32)6-31-19(34)16-17(29(3)20(31)35)26-9-30(16)7-15(33)27-14-8-36-18(28-14)12-4-13(21(22,23)24)11(2)25-5-12/h4-5,8-9H,6-7H2,1-3H3,(H,27,33).
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 521.48 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 118960988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).