2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one

C21H18N8O2S — CID 146269053

IUPAC2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one
SMILESCn1ncc2c(=O)[nH]c(CSc3nc4nccnc4c(=O)n3CCc3ccccc3)nc21
InChIInChI=1S/C21H18N8O2S/c1-28-18-14(11-24-28)19(30)26-15(25-18)12-32-21-27-17-16(22-8-9-23-17)20(31)29(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10,12H2,1H3,(H,25,26,30)
InChIKeyIMJWIZBIKZXZFO-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.69
Rot. Bonds6

About 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one

2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one (PubChem CID 146269053) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one.

Molecular Properties

Compound Name2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one
PubChem CID146269053
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one
SMILESCn1ncc2c(=O)[nH]c(CSc3nc4nccnc4c(=O)n3CCc3ccccc3)nc21
InChIInChI=1S/C21H18N8O2S/c1-28-18-14(11-24-28)19(30)26-15(25-18)12-32-21-27-17-16(22-8-9-23-17)20(31)29(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10,12H2,1H3,(H,25,26,30)
InChIKeyIMJWIZBIKZXZFO-UHFFFAOYSA-N
XLogP1.69
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one?
The IUPAC name of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one (CID 146269053) is 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one.
What is the SMILES notation for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one?
The canonical SMILES for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one is Cn1ncc2c(=O)[nH]c(CSc3nc4nccnc4c(=O)n3CCc3ccccc3)nc21.
What is the InChIKey of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one?
The InChIKey is IMJWIZBIKZXZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S/c1-28-18-14(11-24-28)19(30)26-15(25-18)12-32-21-27-17-16(22-8-9-23-17)20(31)29(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10,12H2,1H3,(H,25,26,30).
What are the key properties of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one?
2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one has a molecular weight of 446.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one is sourced from PubChem (CID 146269053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).