N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

C21H16FN7O2S2 — CID 24601343

IUPACN-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1sc2ncn(NC(=O)CSc3ncnc4c3cnn4-c3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C21H16FN7O2S2/c1-11-12(2)33-20-17(11)21(31)28(10-25-20)27-16(30)8-32-19-15-7-26-29(18(15)23-9-24-19)14-5-3-13(22)4-6-14/h3-7,9-10H,8H2,1-2H3,(H,27,30)
InChIKeyLPGJRLVGTRKXND-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.21
Rot. Bonds5

About N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 24601343) has the molecular formula C21H16FN7O2S2 and a molecular weight of 481.54 g/mol. Its IUPAC name is N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID24601343
Molecular FormulaC21H16FN7O2S2
Molecular Weight481.54 g/mol
Exact Mass481.08
IUPAC NameN-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1sc2ncn(NC(=O)CSc3ncnc4c3cnn4-c3ccc(F)cc3)c(=O)c2c1C
InChIInChI=1S/C21H16FN7O2S2/c1-11-12(2)33-20-17(11)21(31)28(10-25-20)27-16(30)8-32-19-15-7-26-29(18(15)23-9-24-19)14-5-3-13(22)4-6-14/h3-7,9-10H,8H2,1-2H3,(H,27,30)
InChIKeyLPGJRLVGTRKXND-UHFFFAOYSA-N
XLogP3.21
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 42525032
N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24512946
N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24521210
N-(2,5-dimethylphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199741
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)pentanamide
CID 17418394
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18561783
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 46693282
N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 18586689
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 24623038

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 24601343) is N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is Cc1sc2ncn(NC(=O)CSc3ncnc4c3cnn4-c3ccc(F)cc3)c(=O)c2c1C.
What is the InChIKey of N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is LPGJRLVGTRKXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2S2/c1-11-12(2)33-20-17(11)21(31)28(10-25-20)27-16(30)8-32-19-15-7-26-29(18(15)23-9-24-19)14-5-3-13(22)4-6-14/h3-7,9-10H,8H2,1-2H3,(H,27,30).
What are the key properties of N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 481.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 24601343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).