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

C26H28F3N7O5 — CID 139269415

IUPAC(2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCOc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(CC(=O)CC)C(=O)N4C)n2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3N7O5/c1-5-16(37)12-35-24(39)20-21(34(4)25(35)40)31-13-36(20)14(3)22(38)33-19-9-7-8-18(32-19)15-10-17(26(27,28)29)23(30-11-15)41-6-2/h7-11,13-14,20-21H,5-6,12H2,1-4H3,(H,32,33,38)/t14-,20?,21?/m0/s1
InChIKeyVWEQEHLZWQSLCJ-YJPTXTSQSA-N
MW575.55 g/mol
LogP2.80
Rot. Bonds9

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

(2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269415) has the molecular formula C26H28F3N7O5 and a molecular weight of 575.55 g/mol. Its IUPAC name is (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269415
Molecular FormulaC26H28F3N7O5
Molecular Weight575.55 g/mol
Exact Mass575.21
IUPAC Name(2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCOc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(CC(=O)CC)C(=O)N4C)n2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3N7O5/c1-5-16(37)12-35-24(39)20-21(34(4)25(35)40)31-13-36(20)14(3)22(38)33-19-9-7-8-18(32-19)15-10-17(26(27,28)29)23(30-11-15)41-6-2/h7-11,13-14,20-21H,5-6,12H2,1-4H3,(H,32,33,38)/t14-,20?,21?/m0/s1
InChIKeyVWEQEHLZWQSLCJ-YJPTXTSQSA-N
XLogP2.80
TPSA137.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269415) is (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is CCOc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(CC(=O)CC)C(=O)N4C)n2)cc1C(F)(F)F.
What is the InChIKey of (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is VWEQEHLZWQSLCJ-YJPTXTSQSA-N. The full InChI is InChI=1S/C26H28F3N7O5/c1-5-16(37)12-35-24(39)20-21(34(4)25(35)40)31-13-36(20)14(3)22(38)33-19-9-7-8-18(32-19)15-10-17(26(27,28)29)23(30-11-15)41-6-2/h7-11,13-14,20-21H,5-6,12H2,1-4H3,(H,32,33,38)/t14-,20?,21?/m0/s1.
What are the key properties of (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 575.55 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).