2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide

C23H26FN7O2 — CID 167675666

IUPAC2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H26FN7O2/c1-12(2)31-22-19(21(25)26-11-27-22)20(29-31)14-7-6-13(15(24)8-14)9-17(32)28-18-10-16(30-33-18)23(3,4)5/h6-8,10-12H,9H2,1-5H3,(H,28,32)(H2,25,26,27)
InChIKeyLKNVGBOJWZERJH-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.26
Rot. Bonds5

About 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide

2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide (PubChem CID 167675666) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
PubChem CID167675666
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H26FN7O2/c1-12(2)31-22-19(21(25)26-11-27-22)20(29-31)14-7-6-13(15(24)8-14)9-17(32)28-18-10-16(30-33-18)23(3,4)5/h6-8,10-12H,9H2,1-5H3,(H,28,32)(H2,25,26,27)
InChIKeyLKNVGBOJWZERJH-UHFFFAOYSA-N
XLogP4.26
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide with MolForge

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Related Compounds

3-(5-Cyclopropyl-1,2-oxazol-3-yl)-1-heptylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126591726
1-Propan-2-yl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 126591906
3-(5-Cyclohexyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126591909
1-Cyclohexyl-3-(5-cyclopropyl-1,2-oxazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 126591922
3-(5-Cyclopropyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126591927
3-(5-Cyclopentyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592010
3-[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592018
3-(5-Benzyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592021
1-Benzyl-3-(5-cyclopropyl-1,2-oxazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 126592025
3-(5-Phenyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592031
3-(5-Tert-butyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592159
3-(5-Ethyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide (CID 167675666) is 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide is CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is LKNVGBOJWZERJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-12(2)31-22-19(21(25)26-11-27-22)20(29-31)14-7-6-13(15(24)8-14)9-17(32)28-18-10-16(30-33-18)23(3,4)5/h6-8,10-12H,9H2,1-5H3,(H,28,32)(H2,25,26,27).
What are the key properties of 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide?
2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 451.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 167675666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).