2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

C24H20F3N9O4 — CID 118960998

IUPAC2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C24H20F3N9O4/c1-12-7-14(8-28-20(12)24(25,26)27)15-5-4-6-16(31-15)32-17(37)9-35-11-29-21-19(35)22(38)36(23(39)34(21)3)10-18-30-13(2)33-40-18/h4-8,11H,9-10H2,1-3H3,(H,31,32,37)
InChIKeySPQGFWUNDMTMBR-UHFFFAOYSA-N
MW555.48 g/mol
LogP2.06
Rot. Bonds6

About 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 118960998) has the molecular formula C24H20F3N9O4 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID118960998
Molecular FormulaC24H20F3N9O4
Molecular Weight555.48 g/mol
Exact Mass555.16
IUPAC Name2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C24H20F3N9O4/c1-12-7-14(8-28-20(12)24(25,26)27)15-5-4-6-16(31-15)32-17(37)9-35-11-29-21-19(35)22(38)36(23(39)34(21)3)10-18-30-13(2)33-40-18/h4-8,11H,9-10H2,1-3H3,(H,31,32,37)
InChIKeySPQGFWUNDMTMBR-UHFFFAOYSA-N
XLogP2.06
TPSA155.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 118960998) is 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1.
What is the InChIKey of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is SPQGFWUNDMTMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9O4/c1-12-7-14(8-28-20(12)24(25,26)27)15-5-4-6-16(31-15)32-17(37)9-35-11-29-21-19(35)22(38)36(23(39)34(21)3)10-18-30-13(2)33-40-18/h4-8,11H,9-10H2,1-3H3,(H,31,32,37).
What are the key properties of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 555.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118960998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).