5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

C21H20FN5O2 — CID 17471162

IUPAC5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-13-8-17(14(2)27(13)10-15-4-6-16(22)7-5-15)19(28)11-26-12-23-20-18(21(26)29)9-24-25(20)3/h4-9,12H,10-11H2,1-3H3
InChIKeyKVRPFKCAMOZCSC-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.62
Rot. Bonds5

About 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 17471162) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID17471162
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-13-8-17(14(2)27(13)10-15-4-6-16(22)7-5-15)19(28)11-26-12-23-20-18(21(26)29)9-24-25(20)3/h4-9,12H,10-11H2,1-3H3
InChIKeyKVRPFKCAMOZCSC-UHFFFAOYSA-N
XLogP2.62
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 17471162) is 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KVRPFKCAMOZCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-13-8-17(14(2)27(13)10-15-4-6-16(22)7-5-15)19(28)11-26-12-23-20-18(21(26)29)9-24-25(20)3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 393.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 17471162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).