(2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

C23H23F3N8O3 — CID 146289416

IUPAC(2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCC(=O)CN1CN(C)c2ncn([C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(C(F)(F)F)c4)n3)c2C1=O
InChIInChI=1S/C23H23F3N8O3/c1-12(35)9-33-11-32(4)20-19(22(33)37)34(10-29-20)14(3)21(36)31-18-8-27-7-17(30-18)15-5-16(23(24,25)26)13(2)28-6-15/h5-8,10,14H,9,11H2,1-4H3,(H,30,31,36)/t14-/m0/s1
InChIKeyWMQMTAZNGPGVKW-AWEZNQCLSA-N
MW516.48 g/mol
LogP2.70
Rot. Bonds6

About (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

(2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 146289416) has the molecular formula C23H23F3N8O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
PubChem CID146289416
Molecular FormulaC23H23F3N8O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC Name(2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCC(=O)CN1CN(C)c2ncn([C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(C(F)(F)F)c4)n3)c2C1=O
InChIInChI=1S/C23H23F3N8O3/c1-12(35)9-33-11-32(4)20-19(22(33)37)34(10-29-20)14(3)21(36)31-18-8-27-7-17(30-18)15-5-16(23(24,25)26)13(2)28-6-15/h5-8,10,14H,9,11H2,1-4H3,(H,30,31,36)/t14-/m0/s1
InChIKeyWMQMTAZNGPGVKW-AWEZNQCLSA-N
XLogP2.70
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 146289416) is (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is CC(=O)CN1CN(C)c2ncn([C@@H](C)C(=O)Nc3cncc(-c4cnc(C)c(C(F)(F)F)c4)n3)c2C1=O.
What is the InChIKey of (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The InChIKey is WMQMTAZNGPGVKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F3N8O3/c1-12(35)9-33-11-32(4)20-19(22(33)37)34(10-29-20)14(3)21(36)31-18-8-27-7-17(30-18)15-5-16(23(24,25)26)13(2)28-6-15/h5-8,10,14H,9,11H2,1-4H3,(H,30,31,36)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
(2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide has a molecular weight of 516.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-6-oxo-1-(2-oxopropyl)-2H-purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 146289416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).