2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C20H22FN5O2 — CID 1432829

IUPAC2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H22FN5O2/c1-13-4-2-3-5-17(13)24-18(27)11-25-12-22-19-16(20(25)28)10-23-26(19)15-8-6-14(21)7-9-15/h6-10,12-13,17H,2-5,11H2,1H3,(H,24,27)/t13-,17-/m0/s1
InChIKeyWENQKXOLCNGIIY-GUYCJALGSA-N
MW383.43 g/mol
LogP2.42
Rot. Bonds4

About 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 1432829) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID1432829
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H22FN5O2/c1-13-4-2-3-5-17(13)24-18(27)11-25-12-22-19-16(20(25)28)10-23-26(19)15-8-6-14(21)7-9-15/h6-10,12-13,17H,2-5,11H2,1H3,(H,24,27)/t13-,17-/m0/s1
InChIKeyWENQKXOLCNGIIY-GUYCJALGSA-N
XLogP2.42
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2S)-2-methylcyclohexyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7544972
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylcyclohexyl)acetamide
CID 46817587
5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 78622929
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7118567
N-(2-methylcyclohexyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2999724
N-(cyclopentylcarbamoyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679911
1-(4-fluorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1088450
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylcyclohexyl)acetamide
CID 4875317
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 16798492
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433574
N-(cyclohexylmethyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679733
N-cyclopentyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869615

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 1432829) is 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is WENQKXOLCNGIIY-GUYCJALGSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-13-4-2-3-5-17(13)24-18(27)11-25-12-22-19-16(20(25)28)10-23-26(19)15-8-6-14(21)7-9-15/h6-10,12-13,17H,2-5,11H2,1H3,(H,24,27)/t13-,17-/m0/s1.
What are the key properties of 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 1432829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).