(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

C25H23F3N8O4 — CID 139269442

IUPAC(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cncc(C(F)(F)F)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C25H23F3N8O4/c1-13-7-17(33-40-13)11-35-23(38)20-21(34(3)24(35)39)30-12-36(20)14(2)22(37)32-19-6-4-5-18(31-19)15-8-16(10-29-9-15)25(26,27)28/h4-10,12,14,20-21H,11H2,1-3H3,(H,31,32,37)/t14-,20?,21?/m0/s1
InChIKeyNTBNULALENVLGU-YJPTXTSQSA-N
MW556.51 g/mol
LogP2.92
Rot. Bonds6

About (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 139269442) has the molecular formula C25H23F3N8O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID139269442
Molecular FormulaC25H23F3N8O4
Molecular Weight556.51 g/mol
Exact Mass556.18
IUPAC Name(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cncc(C(F)(F)F)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C25H23F3N8O4/c1-13-7-17(33-40-13)11-35-23(38)20-21(34(3)24(35)39)30-12-36(20)14(2)22(37)32-19-6-4-5-18(31-19)15-8-16(10-29-9-15)25(26,27)28/h4-10,12,14,20-21H,11H2,1-3H3,(H,31,32,37)/t14-,20?,21?/m0/s1
InChIKeyNTBNULALENVLGU-YJPTXTSQSA-N
XLogP2.92
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 139269442) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cncc(C(F)(F)F)c4)n3)N(C)C2=O)no1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is NTBNULALENVLGU-YJPTXTSQSA-N. The full InChI is InChI=1S/C25H23F3N8O4/c1-13-7-17(33-40-13)11-35-23(38)20-21(34(3)24(35)39)30-12-36(20)14(2)22(37)32-19-6-4-5-18(31-19)15-8-16(10-29-9-15)25(26,27)28/h4-10,12,14,20-21H,11H2,1-3H3,(H,31,32,37)/t14-,20?,21?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 556.51 g/mol, XLogP of 2.92, 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-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).