3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

C17H18BrN5O2S — CID 86952879

IUPAC3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C2CCCN2C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)s1
InChIInChI=1S/C17H18BrN5O2S/c1-10-5-6-12(26-10)11-4-3-7-23(11)13(24)8-22-9-19-16-14(17(22)25)15(18)20-21(16)2/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyZUBAFBWWJPUJRT-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.63
Rot. Bonds3

About 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 86952879) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID86952879
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Name3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C2CCCN2C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)s1
InChIInChI=1S/C17H18BrN5O2S/c1-10-5-6-12(26-10)11-4-3-7-23(11)13(24)8-22-9-19-16-14(17(22)25)15(18)20-21(16)2/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyZUBAFBWWJPUJRT-UHFFFAOYSA-N
XLogP2.63
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 86952879) is 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C2CCCN2C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)s1.
What is the InChIKey of 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZUBAFBWWJPUJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c1-10-5-6-12(26-10)11-4-3-7-23(11)13(24)8-22-9-19-16-14(17(22)25)15(18)20-21(16)2/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 436.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-5-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 86952879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).