2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

C24H25N5O3S — CID 20937381

IUPAC2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccc(C)cc3)c(=O)c2n1
InChIInChI=1S/C24H25N5O3S/c1-4-28-14-19-22(27-28)23(31)29(13-17-11-9-16(2)10-12-17)24(26-19)33-15-21(30)25-18-7-5-6-8-20(18)32-3/h5-12,14H,4,13,15H2,1-3H3,(H,25,30)
InChIKeyXMQBSHLFCGMKFK-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.71
Rot. Bonds8

About 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 20937381) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID20937381
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccc(C)cc3)c(=O)c2n1
InChIInChI=1S/C24H25N5O3S/c1-4-28-14-19-22(27-28)23(31)29(13-17-11-9-16(2)10-12-17)24(26-19)33-15-21(30)25-18-7-5-6-8-20(18)32-3/h5-12,14H,4,13,15H2,1-3H3,(H,25,30)
InChIKeyXMQBSHLFCGMKFK-UHFFFAOYSA-N
XLogP3.71
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20937378
N-(2,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937456
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459
N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937382
N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 22424342
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 15988555
N-[(2-chlorophenyl)methyl]-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937376
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 15988557
N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2137509
2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20937482
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 53050237

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 20937381) is 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is CCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccc(C)cc3)c(=O)c2n1.
What is the InChIKey of 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is XMQBSHLFCGMKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-4-28-14-19-22(27-28)23(31)29(13-17-11-9-16(2)10-12-17)24(26-19)33-15-21(30)25-18-7-5-6-8-20(18)32-3/h5-12,14H,4,13,15H2,1-3H3,(H,25,30).
What are the key properties of 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 463.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 20937381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).