(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

C20H17F3N8O4S — CID 118961352

IUPAC(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
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ncsc2-c2cnc(C(F)(F)F)nc2)n(C)c1=O
InChIInChI=1S/C20H17F3N8O4S/c1-9(32)6-30-17(34)12-15(29(3)19(30)35)26-7-31(12)10(2)16(33)28-14-13(36-8-27-14)11-4-24-18(25-5-11)20(21,22)23/h4-5,7-8,10H,6H2,1-3H3,(H,28,33)/t10-/m0/s1
InChIKeyUQIBJTDMNJHFHS-JTQLQIEISA-N
MW522.47 g/mol
LogP1.62
Rot. Bonds6

About (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

(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 (PubChem CID 118961352) has the molecular formula C20H17F3N8O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118961352
Molecular FormulaC20H17F3N8O4S
Molecular Weight522.47 g/mol
Exact Mass522.10
IUPAC Name(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
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ncsc2-c2cnc(C(F)(F)F)nc2)n(C)c1=O
InChIInChI=1S/C20H17F3N8O4S/c1-9(32)6-30-17(34)12-15(29(3)19(30)35)26-7-31(12)10(2)16(33)28-14-13(36-8-27-14)11-4-24-18(25-5-11)20(21,22)23/h4-5,7-8,10H,6H2,1-3H3,(H,28,33)/t10-/m0/s1
InChIKeyUQIBJTDMNJHFHS-JTQLQIEISA-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

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Related Compounds

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
(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-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide
CID 130464502
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
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
(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-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961077
(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)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 130464529
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
CID 118961228
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
CID 146223365
(2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
CID 158564679

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ncsc2-c2cnc(C(F)(F)F)nc2)n(C)c1=O.
What is the InChIKey of (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?
The InChIKey is UQIBJTDMNJHFHS-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17F3N8O4S/c1-9(32)6-30-17(34)12-15(29(3)19(30)35)26-7-31(12)10(2)16(33)28-14-13(36-8-27-14)11-4-24-18(25-5-11)20(21,22)23/h4-5,7-8,10H,6H2,1-3H3,(H,28,33)/t10-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 118961352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).