1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one

C23H29N5O3S — CID 53206525

IUPAC1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCC(=O)N3CCCCC3)n(Cc3cccc(OC)c3)c(=O)c21
InChIInChI=1S/C23H29N5O3S/c1-4-28-21-20(16(2)25-28)24-23(32-15-19(29)26-11-6-5-7-12-26)27(22(21)30)14-17-9-8-10-18(13-17)31-3/h8-10,13H,4-7,11-12,14-15H2,1-3H3
InChIKeyOKCJZDKBLLSLAT-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.08
Rot. Bonds7

About 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one

1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 53206525) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID53206525
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCC(=O)N3CCCCC3)n(Cc3cccc(OC)c3)c(=O)c21
InChIInChI=1S/C23H29N5O3S/c1-4-28-21-20(16(2)25-28)24-23(32-15-19(29)26-11-6-5-7-12-26)27(22(21)30)14-17-9-8-10-18(13-17)31-3/h8-10,13H,4-7,11-12,14-15H2,1-3H3
InChIKeyOKCJZDKBLLSLAT-UHFFFAOYSA-N
XLogP3.08
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53050618
N-(4-chlorophenyl)-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050627
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53050629
3-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922154
1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050444
6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050402
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050489
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-cyclohexylacetamide
CID 53050493
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050473

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one (CID 53206525) is 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one is CCn1nc(C)c2nc(SCC(=O)N3CCCCC3)n(Cc3cccc(OC)c3)c(=O)c21.
What is the InChIKey of 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OKCJZDKBLLSLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-4-28-21-20(16(2)25-28)24-23(32-15-19(29)26-11-6-5-7-12-26)27(22(21)30)14-17-9-8-10-18(13-17)31-3/h8-10,13H,4-7,11-12,14-15H2,1-3H3.
What are the key properties of 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one?
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 455.58 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53206525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).