5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine

C16H16N4OS — CID 158180234

IUPAC5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCn1cc(SC2=COC3C=CC=CC23)c2c(N)ncnc21
InChIInChI=1S/C16H16N4OS/c1-2-20-7-12(14-15(17)18-9-19-16(14)20)22-13-8-21-11-6-4-3-5-10(11)13/h3-11H,2H2,1H3,(H2,17,18,19)
InChIKeyVAGZHEJJYVZVIN-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.11
Rot. Bonds3

About 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine

5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158180234) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID158180234
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCn1cc(SC2=COC3C=CC=CC23)c2c(N)ncnc21
InChIInChI=1S/C16H16N4OS/c1-2-20-7-12(14-15(17)18-9-19-16(14)20)22-13-8-21-11-6-4-3-5-10(11)13/h3-11H,2H2,1H3,(H2,17,18,19)
InChIKeyVAGZHEJJYVZVIN-UHFFFAOYSA-N
XLogP3.11
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 158180234) is 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine is CCn1cc(SC2=COC3C=CC=CC23)c2c(N)ncnc21.
What is the InChIKey of 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VAGZHEJJYVZVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-20-7-12(14-15(17)18-9-19-16(14)20)22-13-8-21-11-6-4-3-5-10(11)13/h3-11H,2H2,1H3,(H2,17,18,19).
What are the key properties of 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine?
5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 312.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3a,7a-dihydro-1-benzofuran-3-ylsulfanyl)-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158180234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).