6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one

C19H16BrN9O — CID 42596976

IUPAC6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1nc2c(c(Br)nn2C)c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C19H16BrN9O/c1-10(28-9-24-13-15(21)22-8-23-18(13)28)16-25-17-12(14(20)26-27(17)2)19(30)29(16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,21,22,23)
InChIKeyCPQLXZTVSCHWPG-UHFFFAOYSA-N
MW466.30 g/mol
LogP2.21
Rot. Bonds3

About 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one

6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 42596976) has the molecular formula C19H16BrN9O and a molecular weight of 466.30 g/mol. Its IUPAC name is 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID42596976
Molecular FormulaC19H16BrN9O
Molecular Weight466.30 g/mol
Exact Mass465.07
IUPAC Name6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1nc2c(c(Br)nn2C)c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C19H16BrN9O/c1-10(28-9-24-13-15(21)22-8-23-18(13)28)16-25-17-12(14(20)26-27(17)2)19(30)29(16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,21,22,23)
InChIKeyCPQLXZTVSCHWPG-UHFFFAOYSA-N
XLogP2.21
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 42596976) is 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one is CC(c1nc2c(c(Br)nn2C)c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21.
What is the InChIKey of 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CPQLXZTVSCHWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN9O/c1-10(28-9-24-13-15(21)22-8-23-18(13)28)16-25-17-12(14(20)26-27(17)2)19(30)29(16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,21,22,23).
What are the key properties of 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 466.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(6-aminopurin-9-yl)ethyl]-3-bromo-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 42596976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).