2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide

C23H25FN6O4S — CID 46946649

IUPAC2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(OCC(C)(C)C)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C23H25FN6O4S/c1-23(2,3)12-34-17-7-6-13(8-14(17)24)15-11-35-21(26-15)27-18(31)10-30-19-16(9-25-30)28(4)22(33)29(5)20(19)32/h6-9,11H,10,12H2,1-5H3,(H,26,27,31)
InChIKeyOYZUXDMMZRXREK-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.76
Rot. Bonds6

About 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide

2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46946649) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID46946649
Molecular FormulaC23H25FN6O4S
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Name2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(OCC(C)(C)C)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C23H25FN6O4S/c1-23(2,3)12-34-17-7-6-13(8-14(17)24)15-11-35-21(26-15)27-18(31)10-30-19-16(9-25-30)28(4)22(33)29(5)20(19)32/h6-9,11H,10,12H2,1-5H3,(H,26,27,31)
InChIKeyOYZUXDMMZRXREK-UHFFFAOYSA-N
XLogP2.76
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
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US11306081, Example 086
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1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 1488491
N-[3-(diethylamino)propyl]-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 10005423
N-[4-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 46946257
N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 46946443
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide
CID 46946444
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 25284522
1-methyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
CID 25284660
1-ethyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 25855628

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide (CID 46946649) is 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(OCC(C)(C)C)c(F)c3)cs2)n(C)c1=O.
What is the InChIKey of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is OYZUXDMMZRXREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-23(2,3)12-34-17-7-6-13(8-14(17)24)15-11-35-21(26-15)27-18(31)10-30-19-16(9-25-30)28(4)22(33)29(5)20(19)32/h6-9,11H,10,12H2,1-5H3,(H,26,27,31).
What are the key properties of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide?
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 500.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46946649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).