2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide

C23H24N4O3S — CID 39861202

IUPAC2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1ncnc2c1c(C)c(C)n2Cc1ccco1
InChIInChI=1S/C23H24N4O3S/c1-14-7-8-19(29-4)18(10-14)26-20(28)12-31-23-21-15(2)16(3)27(22(21)24-13-25-23)11-17-6-5-9-30-17/h5-10,13H,11-12H2,1-4H3,(H,26,28)
InChIKeyUUHCEVNTKKCSBT-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.74
Rot. Bonds7

About 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide

2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 39861202) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID39861202
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1ncnc2c1c(C)c(C)n2Cc1ccco1
InChIInChI=1S/C23H24N4O3S/c1-14-7-8-19(29-4)18(10-14)26-20(28)12-31-23-21-15(2)16(3)27(22(21)24-13-25-23)11-17-6-5-9-30-17/h5-10,13H,11-12H2,1-4H3,(H,26,28)
InChIKeyUUHCEVNTKKCSBT-UHFFFAOYSA-N
XLogP4.74
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide (CID 39861202) is 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CSc1ncnc2c1c(C)c(C)n2Cc1ccco1.
What is the InChIKey of 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is UUHCEVNTKKCSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-14-7-8-19(29-4)18(10-14)26-20(28)12-31-23-21-15(2)16(3)27(22(21)24-13-25-23)11-17-6-5-9-30-17/h5-10,13H,11-12H2,1-4H3,(H,26,28).
What are the key properties of 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide?
2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 436.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 39861202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).