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

C24H22FN5O4S — CID 53050537

IUPAC2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccc4c(c3)OCO4)c(=O)c21
InChIInChI=1S/C24H22FN5O4S/c1-3-30-22-21(14(2)28-30)27-24(35-12-20(31)26-17-7-5-4-6-16(17)25)29(23(22)32)11-15-8-9-18-19(10-15)34-13-33-18/h4-10H,3,11-13H2,1-2H3,(H,26,31)
InChIKeyRBLCVJBTEMMAQE-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.57
Rot. Bonds7

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

2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide (PubChem CID 53050537) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide
PubChem CID53050537
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC Name2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccc4c(c3)OCO4)c(=O)c21
InChIInChI=1S/C24H22FN5O4S/c1-3-30-22-21(14(2)28-30)27-24(35-12-20(31)26-17-7-5-4-6-16(17)25)29(23(22)32)11-15-8-9-18-19(10-15)34-13-33-18/h4-10H,3,11-13H2,1-2H3,(H,26,31)
InChIKeyRBLCVJBTEMMAQE-UHFFFAOYSA-N
XLogP3.57
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide (CID 53050537) is 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide is CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccc4c(c3)OCO4)c(=O)c21.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The InChIKey is RBLCVJBTEMMAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c1-3-30-22-21(14(2)28-30)27-24(35-12-20(31)26-17-7-5-4-6-16(17)25)29(23(22)32)11-15-8-9-18-19(10-15)34-13-33-18/h4-10H,3,11-13H2,1-2H3,(H,26,31).
What are the key properties of 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide has a molecular weight of 495.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 53050537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).