2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

C22H20F3N9O4S — CID 162575196

IUPAC2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCC1=NC(Cn2c(=O)c3c(n(C)c2=O)NCN3CC(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)=[N+]1[O-]
InChIInChI=1S/C22H20F3N9O4S/c1-10-13(22(23,24)25)4-12(5-26-10)19-30-14(8-39-19)29-16(35)7-32-9-27-18-17(32)20(36)33(21(37)31(18)3)6-15-28-11(2)34(15)38/h4-5,8,27H,6-7,9H2,1-3H3,(H,29,35)
InChIKeyKOAYHJLVSYMJDE-UHFFFAOYSA-N
MW563.52 g/mol
LogP1.56
Rot. Bonds6

About 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 162575196) has the molecular formula C22H20F3N9O4S and a molecular weight of 563.52 g/mol. Its IUPAC name is 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
PubChem CID162575196
Molecular FormulaC22H20F3N9O4S
Molecular Weight563.52 g/mol
Exact Mass563.13
IUPAC Name2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCC1=NC(Cn2c(=O)c3c(n(C)c2=O)NCN3CC(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)=[N+]1[O-]
InChIInChI=1S/C22H20F3N9O4S/c1-10-13(22(23,24)25)4-12(5-26-10)19-30-14(8-39-19)29-16(35)7-32-9-27-18-17(32)20(36)33(21(37)31(18)3)6-15-28-11(2)34(15)38/h4-5,8,27H,6-7,9H2,1-3H3,(H,29,35)
InChIKeyKOAYHJLVSYMJDE-UHFFFAOYSA-N
XLogP1.56
TPSA152.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 162575196) is 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is CC1=NC(Cn2c(=O)c3c(n(C)c2=O)NCN3CC(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)=[N+]1[O-].
What is the InChIKey of 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is KOAYHJLVSYMJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N9O4S/c1-10-13(22(23,24)25)4-12(5-26-10)19-30-14(8-39-19)29-16(35)7-32-9-27-18-17(32)20(36)33(21(37)31(18)3)6-15-28-11(2)34(15)38/h4-5,8,27H,6-7,9H2,1-3H3,(H,29,35).
What are the key properties of 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 563.52 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(4-methyl-1-oxido-1,3-diazet-1-ium-2-yl)methyl]-2,6-dioxo-8,9-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 162575196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).