2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

C37H32F3N13O7 — CID 162615378

IUPAC2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1cc(Cn2c(=O)c3[nH]cnc3n(C(C)CCc3cc(Cn4c(=O)c5c(ncn5CC(=O)Nc5cccc(-c6ccc(C(F)(F)F)nc6)n5)n(C)c4=O)no3)c2=O)no1
InChIInChI=1S/C37H32F3N13O7/c1-19(53-31-29(42-17-43-31)33(55)51(36(53)58)14-22-11-20(2)59-47-22)7-9-24-12-23(48-60-24)15-52-34(56)30-32(49(3)35(52)57)44-18-50(30)16-28(54)46-27-6-4-5-25(45-27)21-8-10-26(41-13-21)37(38,39)40/h4-6,8,10-13,17-19H,7,9,14-16H2,1-3H3,(H,42,43)(H,45,46,54)
InChIKeyFRNJBDSKTWEORR-UHFFFAOYSA-N
MW827.74 g/mol
LogP2.79
Rot. Bonds12

About 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 162615378) has the molecular formula C37H32F3N13O7 and a molecular weight of 827.74 g/mol. Its IUPAC name is 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID162615378
Molecular FormulaC37H32F3N13O7
Molecular Weight827.74 g/mol
Exact Mass827.25
IUPAC Name2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1cc(Cn2c(=O)c3[nH]cnc3n(C(C)CCc3cc(Cn4c(=O)c5c(ncn5CC(=O)Nc5cccc(-c6ccc(C(F)(F)F)nc6)n5)n(C)c4=O)no3)c2=O)no1
InChIInChI=1S/C37H32F3N13O7/c1-19(53-31-29(42-17-43-31)33(55)51(36(53)58)14-22-11-20(2)59-47-22)7-9-24-12-23(48-60-24)15-52-34(56)30-32(49(3)35(52)57)44-18-50(30)16-28(54)46-27-6-4-5-25(45-27)21-8-10-26(41-13-21)37(38,39)40/h4-6,8,10-13,17-19H,7,9,14-16H2,1-3H3,(H,42,43)(H,45,46,54)
InChIKeyFRNJBDSKTWEORR-UHFFFAOYSA-N
XLogP2.79
TPSA241.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.74
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 162615378) is 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is Cc1cc(Cn2c(=O)c3[nH]cnc3n(C(C)CCc3cc(Cn4c(=O)c5c(ncn5CC(=O)Nc5cccc(-c6ccc(C(F)(F)F)nc6)n5)n(C)c4=O)no3)c2=O)no1.
What is the InChIKey of 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is FRNJBDSKTWEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N13O7/c1-19(53-31-29(42-17-43-31)33(55)51(36(53)58)14-22-11-20(2)59-47-22)7-9-24-12-23(48-60-24)15-52-34(56)30-32(49(3)35(52)57)44-18-50(30)16-28(54)46-27-6-4-5-25(45-27)21-8-10-26(41-13-21)37(38,39)40/h4-6,8,10-13,17-19H,7,9,14-16H2,1-3H3,(H,42,43)(H,45,46,54).
What are the key properties of 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 827.74 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[[5-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]butyl]-1,2-oxazol-3-yl]methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 162615378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).