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

C25H27N5O5S — CID 22424342

IUPACN-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1cc2nc(SCC(=O)Nc3cc(OC)cc(OC)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1
InChIInChI=1S/C25H27N5O5S/c1-5-29-14-21-23(28-29)24(32)30(13-16-6-8-18(33-2)9-7-16)25(27-21)36-15-22(31)26-17-10-19(34-3)12-20(11-17)35-4/h6-12,14H,5,13,15H2,1-4H3,(H,26,31)
InChIKeyRRRKGBWUKNFWIX-UHFFFAOYSA-N
MW509.59 g/mol
LogP3.42
Rot. Bonds10

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

N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 22424342) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID22424342
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1cc2nc(SCC(=O)Nc3cc(OC)cc(OC)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1
InChIInChI=1S/C25H27N5O5S/c1-5-29-14-21-23(28-29)24(32)30(13-16-6-8-18(33-2)9-7-16)25(27-21)36-15-22(31)26-17-10-19(34-3)12-20(11-17)35-4/h6-12,14H,5,13,15H2,1-4H3,(H,26,31)
InChIKeyRRRKGBWUKNFWIX-UHFFFAOYSA-N
XLogP3.42
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 15988557
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459
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-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 15988555
N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937382
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20937381
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937419
N-(3,5-dimethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1142140
2-[6-[(4-fluorophenyl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 50789804
N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937496
N-(3,5-dimethoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922197

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (CID 22424342) is N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is CCn1cc2nc(SCC(=O)Nc3cc(OC)cc(OC)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is RRRKGBWUKNFWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-5-29-14-21-23(28-29)24(32)30(13-16-6-8-18(33-2)9-7-16)25(27-21)36-15-22(31)26-17-10-19(34-3)12-20(11-17)35-4/h6-12,14H,5,13,15H2,1-4H3,(H,26,31).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 509.59 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 22424342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).