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

C25H23F3N8O4 — CID 139269426

IUPAC(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3ccon3)C(=O)N4C)n2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N8O4/c1-13-17(25(26,27)28)9-15(10-29-13)18-5-4-6-19(31-18)32-22(37)14(2)36-12-30-21-20(36)23(38)35(24(39)34(21)3)11-16-7-8-40-33-16/h4-10,12,14,20-21H,11H2,1-3H3,(H,31,32,37)/t14-,20?,21?/m0/s1
InChIKeyQYOHVMGMZGIKGQ-YJPTXTSQSA-N
MW556.51 g/mol
LogP2.92
Rot. Bonds6

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

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 139269426) has the molecular formula C25H23F3N8O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID139269426
Molecular FormulaC25H23F3N8O4
Molecular Weight556.51 g/mol
Exact Mass556.18
IUPAC Name(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3ccon3)C(=O)N4C)n2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N8O4/c1-13-17(25(26,27)28)9-15(10-29-13)18-5-4-6-19(31-18)32-22(37)14(2)36-12-30-21-20(36)23(38)35(24(39)34(21)3)11-16-7-8-40-33-16/h4-10,12,14,20-21H,11H2,1-3H3,(H,31,32,37)/t14-,20?,21?/m0/s1
InChIKeyQYOHVMGMZGIKGQ-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-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-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-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 139269426) is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is Cc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3ccon3)C(=O)N4C)n2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is QYOHVMGMZGIKGQ-YJPTXTSQSA-N. The full InChI is InChI=1S/C25H23F3N8O4/c1-13-17(25(26,27)28)9-15(10-29-13)18-5-4-6-19(31-18)32-22(37)14(2)36-12-30-21-20(36)23(38)35(24(39)34(21)3)11-16-7-8-40-33-16/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-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-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-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).