2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C20H23FN6O — CID 53196498

IUPAC2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2ncc3c(N4CCCCCC4)ncnc32)cc1F
InChIInChI=1S/C20H23FN6O/c1-14-6-7-15(10-17(14)21)25-18(28)12-27-20-16(11-24-27)19(22-13-23-20)26-8-4-2-3-5-9-26/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,25,28)
InChIKeyWXTPFBLCVWWRPQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 53196498) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID53196498
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2ncc3c(N4CCCCCC4)ncnc32)cc1F
InChIInChI=1S/C20H23FN6O/c1-14-6-7-15(10-17(14)21)25-18(28)12-27-20-16(11-24-27)19(22-13-23-20)26-8-4-2-3-5-9-26/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,25,28)
InChIKeyWXTPFBLCVWWRPQ-UHFFFAOYSA-N
XLogP3.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196274
N-(3,4-dimethylphenyl)-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196688
N-[(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196338
N-butan-2-yl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196292
N-(2-bromophenyl)-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196229
N-(2-methoxyethyl)-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196333
N-(4-chloro-2-methylphenyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196592
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
N-(2-methylphenyl)-2-(4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196384
N-(3-fluoro-4-methylphenyl)-2-[6-oxo-3-(4-piperidin-1-ylphenyl)pyridazin-1-yl]acetamide
CID 7658936
2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 53196459
N-(3,5-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196598

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 53196498) is 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2ncc3c(N4CCCCCC4)ncnc32)cc1F.
What is the InChIKey of 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is WXTPFBLCVWWRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-14-6-7-15(10-17(14)21)25-18(28)12-27-20-16(11-24-27)19(22-13-23-20)26-8-4-2-3-5-9-26/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,25,28).
What are the key properties of 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 382.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 53196498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).