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

C23H21F3N8O4S — CID 139269490

IUPAC2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C23H21F3N8O4S/c1-11-4-13(6-27-18(11)23(24,25)26)20-30-15(9-39-20)29-16(35)8-33-10-28-19-17(33)21(36)34(22(37)32(19)3)7-14-5-12(2)38-31-14/h4-6,9-10,17,19H,7-8H2,1-3H3,(H,29,35)
InChIKeyQOAIOBMVZSTAQU-UHFFFAOYSA-N
MW562.53 g/mol
LogP2.90
Rot. Bonds6

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

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 139269490) has the molecular formula C23H21F3N8O4S and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
PubChem CID139269490
Molecular FormulaC23H21F3N8O4S
Molecular Weight562.53 g/mol
Exact Mass562.14
IUPAC Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C23H21F3N8O4S/c1-11-4-13(6-27-18(11)23(24,25)26)20-30-15(9-39-20)29-16(35)8-33-10-28-19-17(33)21(36)34(22(37)32(19)3)7-14-5-12(2)38-31-14/h4-6,9-10,17,19H,7-8H2,1-3H3,(H,29,35)
InChIKeyQOAIOBMVZSTAQU-UHFFFAOYSA-N
XLogP2.90
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 139269490) is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is Cc1cc(CN2C(=O)C3C(N=CN3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)no1.
What is the InChIKey of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is QOAIOBMVZSTAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O4S/c1-11-4-13(6-27-18(11)23(24,25)26)20-30-15(9-39-20)29-16(35)8-33-10-28-19-17(33)21(36)34(22(37)32(19)3)7-14-5-12(2)38-31-14/h4-6,9-10,17,19H,7-8H2,1-3H3,(H,29,35).
What are the key properties of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 562.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139269490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).