2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C25H26FN5O3S — CID 53050629

IUPAC2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3cccc(OC)c3)c(=O)c21
InChIInChI=1S/C25H26FN5O3S/c1-4-31-23-22(16(2)29-31)28-25(30(24(23)33)14-18-6-5-7-20(12-18)34-3)35-15-21(32)27-13-17-8-10-19(26)11-9-17/h5-12H,4,13-15H2,1-3H3,(H,27,32)
InChIKeyYUSPAFUFOKRDOL-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.53
Rot. Bonds9

About 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 53050629) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID53050629
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3cccc(OC)c3)c(=O)c21
InChIInChI=1S/C25H26FN5O3S/c1-4-31-23-22(16(2)29-31)28-25(30(24(23)33)14-18-6-5-7-20(12-18)34-3)35-15-21(32)27-13-17-8-10-19(26)11-9-17/h5-12H,4,13-15H2,1-3H3,(H,27,32)
InChIKeyYUSPAFUFOKRDOL-UHFFFAOYSA-N
XLogP3.53
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one
CID 53206525
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050444
N-(2,5-difluorophenyl)-2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050344
2-[1-ethyl-3-methyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 53050347
N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050473
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050489
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351085
6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050402

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 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) is 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3cccc(OC)c3)c(=O)c21.
What is the InChIKey of 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is YUSPAFUFOKRDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-4-31-23-22(16(2)29-31)28-25(30(24(23)33)14-18-6-5-7-20(12-18)34-3)35-15-21(32)27-13-17-8-10-19(26)11-9-17/h5-12H,4,13-15H2,1-3H3,(H,27,32).
What are the key properties of 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 495.58 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 53050629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).