2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide

C21H26FN7O2 — CID 137275960

IUPAC2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCN(CC(=O)Nc4ccccc4F)CC3)nc21
InChIInChI=1S/C21H26FN7O2/c1-21(2,3)29-18-14(12-23-29)19(31)26-20(25-18)28-10-8-27(9-11-28)13-17(30)24-16-7-5-4-6-15(16)22/h4-7,12H,8-11,13H2,1-3H3,(H,24,30)(H,25,26,31)
InChIKeyJIMMXIUFDWEOGC-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.77
Rot. Bonds4

About 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide

2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 137275960) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
PubChem CID137275960
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Name2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(N3CCN(CC(=O)Nc4ccccc4F)CC3)nc21
InChIInChI=1S/C21H26FN7O2/c1-21(2,3)29-18-14(12-23-29)19(31)26-20(25-18)28-10-8-27(9-11-28)13-17(30)24-16-7-5-4-6-15(16)22/h4-7,12H,8-11,13H2,1-3H3,(H,24,30)(H,25,26,31)
InChIKeyJIMMXIUFDWEOGC-UHFFFAOYSA-N
XLogP1.77
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]acetamide
CID 137260904
1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
1-tert-butyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260810
1-tert-butyl-6-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261162
1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264616
N-(2-fluorophenyl)-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]acetamide
CID 133417231
1-tert-butyl-6-[4-(4-ethylbenzoyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261018
2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 133417336
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
1-tert-butyl-6-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264856
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 1439401
N-(4-chlorophenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)piperazin-1-yl]acetamide
CID 137275978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide (CID 137275960) is 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide is CC(C)(C)n1ncc2c(=O)[nH]c(N3CCN(CC(=O)Nc4ccccc4F)CC3)nc21.
What is the InChIKey of 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is JIMMXIUFDWEOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O2/c1-21(2,3)29-18-14(12-23-29)19(31)26-20(25-18)28-10-8-27(9-11-28)13-17(30)24-16-7-5-4-6-15(16)22/h4-7,12H,8-11,13H2,1-3H3,(H,24,30)(H,25,26,31).
What are the key properties of 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide?
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 427.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 137275960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).