2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide

C14H18F3N5O2 — CID 162597683

IUPAC2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide
SMILESCc1nc2c(c(C)nn2CC(=O)NC(C)[C@@H](C)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C14H18F3N5O2/c1-6(14(15,16)17)7(2)18-10(23)5-22-12-11(8(3)21-22)13(24)20-9(4)19-12/h6-7H,5H2,1-4H3,(H,18,23)(H,19,20,24)/t6-,7?/m1/s1
InChIKeyPPVFKRLGLHVXRB-ULUSZKPHSA-N
MW345.33 g/mol
LogP1.44
Rot. Bonds4

About 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide

2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide (PubChem CID 162597683) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide
PubChem CID162597683
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide
SMILESCc1nc2c(c(C)nn2CC(=O)NC(C)[C@@H](C)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C14H18F3N5O2/c1-6(14(15,16)17)7(2)18-10(23)5-22-12-11(8(3)21-22)13(24)20-9(4)19-12/h6-7H,5H2,1-4H3,(H,18,23)(H,19,20,24)/t6-,7?/m1/s1
InChIKeyPPVFKRLGLHVXRB-ULUSZKPHSA-N
XLogP1.44
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
CID 135415516
3-(Difluoromethyl)-1-methyl-5-(4-methylpiperidin-1-yl)pyrazole-4-carboxamide
CID 66901616
1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135704752
1-tert-butyl-3-(trifluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 136348768
2-tert-butyl-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136355370
2-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136428059
1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137295990
5-Amino-1-piperidin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 145463398
1-(2,2-Difluoroethyl)-3,5-dimethyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 168208197
1-(2,2-Difluoroethyl)-6-ethyl-3,5-dimethylpyrazolo[5,4-d]pyrimidin-4-one
CID 168209932
1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 169148960
3-(Ethylamino)-1-propyl-5-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-4-one
CID 169964963

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide (CID 162597683) is 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide is Cc1nc2c(c(C)nn2CC(=O)NC(C)[C@@H](C)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide?
The InChIKey is PPVFKRLGLHVXRB-ULUSZKPHSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c1-6(14(15,16)17)7(2)18-10(23)5-22-12-11(8(3)21-22)13(24)20-9(4)19-12/h6-7H,5H2,1-4H3,(H,18,23)(H,19,20,24)/t6-,7?/m1/s1.
What are the key properties of 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide?
2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide has a molecular weight of 345.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 162597683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).